ID: ALA4741554

Max Phase: Preclinical

Molecular Formula: C24H19BrN2OS

Molecular Weight: 463.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23

Standard InChI:  InChI=1S/C24H19BrN2OS/c1-2-3-13-27-23-18-11-12-21(29-16-9-7-15(25)8-10-16)17-5-4-6-19(22(17)18)24(28)20(23)14-26/h4-12,27H,2-3,13H2,1H3

Standard InChI Key:  XZBIVEYODRPUMU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 463.40

Molecular Weight (Monoisotopic): 462.0401

AlogP: 6.57

#Rotatable Bonds: 6

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -0.94

References

1. Wang Z,Song T,Guo Z,Cao K,Chen C,Feng Y,Wang H,Yin F,Zhou S,Dai J,Zhang Z.  (2020)  Targeting the Allosteric Pathway That Interconnects the Core-Functional Scaffold and the Distal Phosphorylation Sites for Specific Dephosphorylation of Bcl-2.,  63  (22): [PMID:33197310] [10.1021/acs.jmedchem.0c01290]

Source

Source(1):

• Scientific Literature