ID: ALA3902661

Max Phase: Preclinical

Molecular Formula: C44H48ClN7O8S

Molecular Weight: 870.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C44H48ClN7O8S/c1-44(2)15-14-30(36(24-44)29-6-8-31(45)9-7-29)26-50-16-18-51(19-17-50)32-10-12-35(41(22-32)60-40-5-3-4-38-42(40)48-28-47-38)43(53)49-61(56,57)34-11-13-37(39(23-34)52(54)55)46-25-33-27-58-20-21-59-33/h3-13,22-23,28,33,46H,14-21,24-27H2,1-2H3,(H,47,48)(H,49,53)

Standard InChI Key:  UZVXJUUTDBPGFF-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: 870.43

Molecular Weight (Monoisotopic): 869.2974

AlogP: 7.65

#Rotatable Bonds: 13

Polar Surface Area: 181.26

Molecular Species: ACID

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 7.95

CX LogP: 6.14

CX LogD: 6.29

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: -1.05

References

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

Source

Source(1):

• BindingDB Database