BIRINAPANT

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Synonyms
Status
Molecule Category Free-form
UNII 6O4Z07B57R
EPA CompTox DTXSID30155057

Structure

InChI Key PKWRMUKBEYJEIX-DXXQBUJASA-N
Smiles 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

Mechanism of Action Action Reference
cIAP1/cIAP2 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 50 1-36 - -
Other cytosolic protein
- - 50 - -
Unclassified protein
300 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Flavivirus
- 200 - - -
Homo sapiens
- 10-168 1-50 - -
Zika virus
300 - - - -

Cross References

Resources Reference
CAS NUMBER 1260251-31-7
ChEMBL CHEMBL3039522
DrugBank DB11782
FDA SRS 6O4Z07B57R
Guide to Pharmacology 7432
PDB GT6
SureChEMBL SCHEMBL10049847
ZINC ZINC000096941868
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