ID: ALA3944409

Max Phase: Preclinical

Molecular Formula: C48H54ClN7O6S

Molecular Weight: 892.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1[C@@H]2CC[C@H]1CC(Nc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc1[N+](=O)[O-])C2

Standard InChI:  InChI=1S/C48H54ClN7O6S/c1-48(2)18-16-33(42(29-48)31-4-6-34(49)7-5-31)30-54-20-22-55(23-21-54)38-10-13-41(46(27-38)62-39-11-14-43-32(24-39)17-19-50-43)47(57)52-63(60,61)40-12-15-44(45(28-40)56(58)59)51-35-25-36-8-9-37(26-35)53(36)3/h4-7,10-15,17,19,24,27-28,35-37,50-51H,8-9,16,18,20-23,25-26,29-30H2,1-3H3,(H,52,57)/t35?,36-,37+

Standard InChI Key:  NFCFIIICOCRIAE-SCGMLGLWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 892.52

Molecular Weight (Monoisotopic): 891.3545

AlogP: 9.46

#Rotatable Bonds: 12

Polar Surface Area: 153.15

Molecular Species: ZWITTERION

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.15

CX Basic pKa: 9.22

CX LogP: 7.91

CX LogD: 7.11

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: -0.86

References

1.  (2015)  Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, 

Source

Source(1):

• BindingDB Database