(Z)-N-Hydroxy-8-(4-(2-(5-oxo-3-phenyl-4-(2-(thiazol-2-yl)-hydrazineylidene)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)-phenoxy)octanamide

ID: ALA4784916

Chembl Id: CHEMBL4784916

PubChem CID: 162666047

Max Phase: Preclinical

Molecular Formula: C29H29N7O4S2

Molecular Weight: 603.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO

Standard InChI:  InChI=1S/C29H29N7O4S2/c37-24(35-39)11-7-2-1-3-8-17-40-22-14-12-20(13-15-22)23-19-42-29(31-23)36-27(38)26(32-33-28-30-16-18-41-28)25(34-36)21-9-5-4-6-10-21/h4-6,9-10,12-16,18-19,39H,1-3,7-8,11,17H2,(H,30,33)(H,35,37)/b32-26-

Standard InChI Key:  BQJZFOBZHOGRLS-FSRJSHLRSA-N

Alternative Forms

1. Parent:

   

   ALA4784916

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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: 603.73

Molecular Weight (Monoisotopic): 603.1722

AlogP: 5.71

#Rotatable Bonds: 14

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: 6.96

CX LogD: 5.79

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -1.34

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