ID: ALA4785269

Max Phase: Preclinical

Molecular Formula: C30H22BrN3O2S

Molecular Weight: 568.50

Molecule Type: Unknown

Representations

Canonical SMILES:  N#CC1=C(NCCC(=O)NCc2ccccc2)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O

Standard InChI:  InChI=1S/C30H22BrN3O2S/c31-20-9-11-21(12-10-20)37-26-14-13-23-28-22(26)7-4-8-24(28)30(36)25(17-32)29(23)33-16-15-27(35)34-18-19-5-2-1-3-6-19/h1-14,33H,15-16,18H2,(H,34,35)

Standard InChI Key:  KELPOPKCIJFUJK-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: 568.50

Molecular Weight (Monoisotopic): 567.0616

AlogP: 6.48

#Rotatable Bonds: 8

Polar Surface Area: 81.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -1.12

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