(E)-N-Hydroxy-3-(4-((4-(2-((Z)-5-oxo-3-phenyl-4-(2-(thiazol-2-yl)-hydrazineylidene)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)-phenoxy)methyl)phenyl)acrylamide

ID: ALA4776616

Chembl Id: CHEMBL4776616

PubChem CID: 162643761

Max Phase: Preclinical

Molecular Formula: C31H23N7O4S2

Molecular Weight: 621.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(COc2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1)NO

Standard InChI:  InChI=1S/C31H23N7O4S2/c39-26(37-41)15-10-20-6-8-21(9-7-20)18-42-24-13-11-22(12-14-24)25-19-44-31(33-25)38-29(40)28(34-35-30-32-16-17-43-30)27(36-38)23-4-2-1-3-5-23/h1-17,19,41H,18H2,(H,32,35)(H,37,39)/b15-10+,34-28-

Standard InChI Key:  FSISTMZCQJOQNG-DTYDGDTBSA-N

Alternative Forms

1. Parent:

   

   ALA4776616

   ---

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

Calculated Properties

Molecular Weight: 621.70

Molecular Weight (Monoisotopic): 621.1253

AlogP: 5.58

#Rotatable Bonds: 10

Polar Surface Area: 141.40

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.15

CX Basic pKa: 2.78

CX LogP: 7.06

CX LogD: 5.90

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: -1.27

References

1. Liang T,Zhou Y,Elhassan RM,Hou X,Yang X,Fang H.  (2020)  HDAC-Bax Multiple Ligands Enhance Bax-Dependent Apoptosis in HeLa Cells.,  63  (20.0): [PMID:33021789] [10.1021/acs.jmedchem.0c01454]

Source

Source(1):

• Scientific Literature