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

ID: ALA4779693

Chembl Id: CHEMBL4779693

PubChem CID: 162663695

Max Phase: Preclinical

Molecular Formula: C29H21N7O4S2

Molecular Weight: 595.67

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H21N7O4S2/c37-26(35-39)21-8-6-18(7-9-21)16-40-22-12-10-19(11-13-22)23-17-42-29(31-23)36-27(38)25(32-33-28-30-14-15-41-28)24(34-36)20-4-2-1-3-5-20/h1-15,17,39H,16H2,(H,30,33)(H,35,37)/b32-25-

Standard InChI Key:  BLSYFTDQEYJXKP-MKCFTUBBSA-N

Alternative Forms

1. Parent:

   

   ALA4779693

   ---

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: 595.67

Molecular Weight (Monoisotopic): 595.1096

AlogP: 5.18

#Rotatable Bonds: 9

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: 6.56

CX LogD: 5.39

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -1.54

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