BIRINAPANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: 6O4Z07B57R

Structure
InChI Key PKWRMUKBEYJEIX-DXXQBUJASA-N
Smile CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChI
InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H56F2N8O6
Molecular Weight 806.96
AlogP 2.61
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 15.0
Polar Surface Area 194.92
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 58.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR cIAP1/cIAP2 inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 50 1 - -
Other cytosolic protein
- - 50 - -
Unclassified protein
300 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Ovarian Neoplasms 2 D010051 ClinicalTrials
Fallopian Tube Neoplasms 2 D005185 ClinicalTrials
Peritoneal Neoplasms 2 D010534 ClinicalTrials
Fallopian Tube Neoplasms 2 D005185 ClinicalTrials
Hepatitis B, Chronic 1 D019694 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL3039522
DrugBank DB11782
EPA CompTox DTXSID30155057
FDA SRS 6O4Z07B57R
Guide to Pharmacology 7432
PDB GT6
SureChEMBL SCHEMBL10049847
ZINC ZINC000096941868
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