ID: ALA539481

Max Phase: Preclinical

Molecular Formula: C40H34Cl2N2O8

Molecular Weight: 741.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O

Standard InChI:  InChI=1S/C40H34Cl2N2O8/c1-17-13-25-27(15-29(45)37(49)33(25)39(51)43-19(3)21-5-9-23(41)10-6-21)35(47)31(17)32-18(2)14-26-28(36(32)48)16-30(46)38(50)34(26)40(52)44-20(4)22-7-11-24(42)12-8-22/h5-16,19-20,45-50H,1-4H3,(H,43,51)(H,44,52)

Standard InChI Key:  GWXWVWQUYKMTOZ-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: 741.62

Molecular Weight (Monoisotopic): 740.1692

AlogP: 8.80

#Rotatable Bonds: 7

Polar Surface Area: 179.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.72

CX Basic pKa:

CX LogP: 9.74

CX LogD: 9.56

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: 0.01

References

1. Wei J, Kitada S, Rega MF, Stebbins JL, Zhai D, Cellitti J, Yuan H, Emdadi A, Dahl R, Zhang Z, Yang L, Reed JC, Pellecchia M..  (2009)  Apogossypol derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins.,  52  (14): [PMID:19555126] [10.1021/jm900472s]

2. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature