ID: ALA3986307

Max Phase: Preclinical

Molecular Formula: C45H48ClN5O8S

Molecular Weight: 854.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CCC5OCCO5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C45H48ClN5O8S/c1-45(2)17-15-33(39(28-45)30-3-7-34(46)8-4-30)29-49-19-21-50(22-20-49)35-9-12-38(42(26-35)59-36-10-13-40-32(25-36)16-18-47-40)44(52)48-60(55,56)37-11-5-31(41(27-37)51(53)54)6-14-43-57-23-24-58-43/h3-5,7-13,16,18,25-27,43,47H,6,14-15,17,19-24,28-29H2,1-2H3,(H,48,52)

Standard InChI Key:  WHIXIPPWXNHPEA-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: 854.43

Molecular Weight (Monoisotopic): 853.2912

AlogP: 8.73

#Rotatable Bonds: 13

Polar Surface Area: 156.34

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.16

CX Basic pKa: 7.96

CX LogP: 7.56

CX LogD: 7.68

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.09

Np Likeness Score: -0.82

References

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

Source

Source(1):

• BindingDB Database