ID: ALA5193943

Max Phase: Preclinical

Molecular Formula: C32H23BrN2O4S

Molecular Weight: 611.52

Representations

Canonical SMILES:  O=C(COc1ccc2ccccc2c1)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O

Standard InChI:  InChI=1S/C32H23BrN2O4S/c33-22-9-12-24(13-10-22)40-28-15-14-27-30-25(28)6-3-7-26(30)31(37)35(32(27)38)17-16-34-29(36)19-39-23-11-8-20-4-1-2-5-21(20)18-23/h1-15,18H,16-17,19H2,(H,34,36)

Standard InChI Key:  WTBFWRMJKQRAPW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 611.52

Molecular Weight (Monoisotopic): 610.0562

AlogP: 6.70

#Rotatable Bonds: 8

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -1.25

References

1. 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