ID: ALA3986021

Max Phase: Preclinical

Molecular Formula: C51H57ClN6O7S

Molecular Weight: 933.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC56CC7CC(CC(O)(C7)C5)C6)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C51H57ClN6O7S/c1-49(2)15-13-37(43(29-49)35-3-5-38(52)6-4-35)30-56-17-19-57(20-18-56)39-7-10-42(47(23-39)65-40-8-11-44-36(22-40)14-16-53-44)48(59)55-66(63,64)41-9-12-45(46(24-41)58(61)62)54-32-50-25-33-21-34(26-50)28-51(60,27-33)31-50/h3-12,14,16,22-24,33-34,53-54,60H,13,15,17-21,25-32H2,1-2H3,(H,55,59)

Standard InChI Key:  FRVNNLJWAMTMHE-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: 933.57

Molecular Weight (Monoisotopic): 932.3698

AlogP: 10.17

#Rotatable Bonds: 13

Polar Surface Area: 170.14

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 7.96

CX LogP: 8.30

CX LogD: 8.42

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: -0.85

References

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

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

Source

Source(1):

• BindingDB Database