N-(4-((E)-3-(Hydroxyamino)-3-oxoprop-1-en-1-yl)benzyl)-4-(2-((Z)-5-oxo-3-phenyl-4-(2-(thiazol-2-yl)hydrazineylidene)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)benzamide

ID: ALA4790418

Chembl Id: CHEMBL4790418

PubChem CID: 162669606

Max Phase: Preclinical

Molecular Formula: C32H24N8O4S2

Molecular Weight: 648.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(CNC(=O)c2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1)NO

Standard InChI:  InChI=1S/C32H24N8O4S2/c41-26(39-44)15-10-20-6-8-21(9-7-20)18-34-29(42)24-13-11-22(12-14-24)25-19-46-32(35-25)40-30(43)28(36-37-31-33-16-17-45-31)27(38-40)23-4-2-1-3-5-23/h1-17,19,44H,18H2,(H,33,37)(H,34,42)(H,39,41)/b15-10+,36-28-

Standard InChI Key:  XIYISHSKDXWNPA-LCYNSZJLSA-N

Alternative Forms

1. Parent:

   

   ALA4790418

   ---

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: 648.73

Molecular Weight (Monoisotopic): 648.1362

AlogP: 4.93

#Rotatable Bonds: 10

Polar Surface Area: 161.27

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.15

CX Basic pKa: 2.78

CX LogP: 6.29

CX LogD: 5.14

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -1.41

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