LABRADIMIL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Protein
Molecule Category: UNKNOWN
UNII: 2MK663C346

Structure
InChI Key IDXCXSCCZNCXCL-XMADEQCMSA-N
Smile COc1ccc(C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)cc1
InChI
InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H75N15O12S
Molecular Weight 1098.3
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Action Mechanism of Action Reference
AGONIST Bradykinin B2 receptor agonist PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Bradykinin receptor
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Central Nervous System Neoplasms 2 D016543 ClinicalTrials
Medulloblastoma 1 D008527 ClinicalTrials
Meningitis, Cryptococcal 1 D016919 ClinicalTrials
Glioma 1 D005910 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2105864
DrugBank DB06549
FDA SRS 2MK663C346
Guide to Pharmacology 672
PubChem 6918284
SureChEMBL SCHEMBL411837
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