DACLATASVIR

Search structure
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J05AP07
UNII: LI2427F9CI

Structure
InChI Key FKRSSPOQAMALKA-CUPIEXAXSA-N
Smile COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChI
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H50N8O6
Molecular Weight 738.89
AlogP 6.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 174.64
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 59500-59500 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 7200-7200 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family Serine protease S29 regulatory subfamily
- - - - 99
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - - 99
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 29200 - - -
Unclassified protein
0-1260 0-0 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 3 D019698 ClinicalTrials
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Hepatitis C 3 D006526 ClinicalTrials
Renal Insufficiency, Chronic 2 D051436 ClinicalTrials
Hepatitis B, Chronic 2 D019694 ClinicalTrials
Infections 2 D007239 ClinicalTrials

Related Entries

MCS

Scaffolds

UNKNOWN

Cross References

Resources Reference
CAS NUMBER 1009119-64-5
ChEBI 82977
ChEMBL CHEMBL2023898
DrugBank DB09102
DrugCentral 4875
FDA SRS LI2427F9CI
Guide to Pharmacology 11266
PharmGKB PA166128167
PubChem 25154714
SureChEMBL SCHEMBL17897804
ZINC ZINC000068204830
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