NELFINAVIR

Search structure
Synonyms:
Status: Approved (1997)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J05AE04
UNII: HO3OGH5D7I

Structure
InChI Key QAGYKUNXZHXKMR-HKWSIXNMSA-N
Smile Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H45N3O4S
Molecular Weight 567.8
AlogP 4.75
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 101.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Auxiliary transport protein Slow voltage-gated potassium channel accessory protein family
- 79432.82 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 550-2000 - 480-1000 -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A5
- - - 570 -
Enzyme Cytochrome P450 Cytochrome P450 family 5 Cytochrome P450 family 5A Cytochrome P450 5A1
- 21110 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 22503 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 18224 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 55629 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 79166 - - -
Enzyme Oxidoreductase
- 13797 - - -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 530 1.64-1.64 0.01-130 -
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 144000 - - -
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 1.9-9 2.99-37.6 0.07-0.931 29
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- - - - 48
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 12589.25-31622776.6 - - -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 79432.82-501187.23 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 29380 - 9793 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- 14432 - 14398 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- 86074 - 61840 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 34080 - 25566 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 12935 - 6467 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 14796 - 8363 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 3
- 44500 - 5804 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 36389 - 24259 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 15525 - 12335 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 50
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 21800 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 350-19900 - - 30-50
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 97000 - - -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 12500-12500 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 3 D015658 ClinicalTrials
Diarrhea 3 D003967 ClinicalTrials
Carcinoma 3 D002277 ClinicalTrials
Acquired Immunodeficiency Syndrome 3 D000163 ClinicalTrials
Uterine Cervical Dysplasia 2 D002578 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Lupus Erythematosus, Systemic 2 D008180 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Glioblastoma 1 D005909 ClinicalTrials
Sepsis 1 D018805 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials
Vulvar Neoplasms 1 D014846 ClinicalTrials
Uterine Cervical Neoplasms 1 D002583 ClinicalTrials
Carcinoma, Renal Cell 1 D002292 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials
Paraganglioma 1 D010235 ClinicalTrials

Related Entries

Salt

Cross References

Resources Reference
CAS NUMBER 159989-64-7
ChEBI 7496
ChEMBL CHEMBL584
DrugBank DB00220
DrugCentral 1893
EPA CompTox DTXSID5035080
FDA SRS HO3OGH5D7I
Human Metabolome Database HMDB14365
Guide to Pharmacology 11090
KEGG C07257
PDB 1UN
PharmGKB PA450606
PubChem 64143
SureChEMBL SCHEMBL38218
ZINC ZINC000003833846
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