ID: ALA3969223

Max Phase: Preclinical

Molecular Formula: C46H53ClN8O6S

Molecular Weight: 881.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]cnc34)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C46H53ClN8O6S/c1-46(2)18-15-33(38(27-46)32-7-9-34(47)10-8-32)29-53-21-23-54(24-22-53)35-11-13-37(43(25-35)61-42-6-4-5-40-44(42)50-30-49-40)45(56)51-62(59,60)36-12-14-39(41(26-36)55(57)58)48-28-31-16-19-52(3)20-17-31/h4-14,25-26,30-31,48H,15-24,27-29H2,1-3H3,(H,49,50)(H,51,56)

Standard InChI Key:  ZUMPWFPPUYDMOU-UHFFFAOYSA-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: 881.50

Molecular Weight (Monoisotopic): 880.3497

AlogP: 8.58

#Rotatable Bonds: 13

Polar Surface Area: 166.04

Molecular Species: ZWITTERION

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.17

CX Basic pKa: 9.26

CX LogP: 7.02

CX LogD: 6.23

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.08

Np Likeness Score: -1.03

References

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

Source

Source(1):

• BindingDB Database