ID: ALA5192932

Max Phase: Preclinical

Molecular Formula: C23H15BrN2O4S

Molecular Weight: 495.35

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)C(=O)N1

Standard InChI:  InChI=1S/C23H15BrN2O4S/c24-12-4-6-13(7-5-12)31-18-10-8-16-20-14(18)2-1-3-15(20)22(29)26(23(16)30)17-9-11-19(27)25-21(17)28/h1-8,10,17H,9,11H2,(H,25,27,28)

Standard InChI Key:  ZWPSRSNOGHURLY-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: 495.35

Molecular Weight (Monoisotopic): 493.9936

AlogP: 4.15

#Rotatable Bonds: 3

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa:

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -0.64

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