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

ID: ALA4797324

Chembl Id: CHEMBL4797324

PubChem CID: 162675394

Max Phase: Preclinical

Molecular Formula: C26H23N7O4S2

Molecular Weight: 561.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO

Standard InChI:  InChI=1S/C26H23N7O4S2/c34-21(32-36)8-4-5-14-37-19-11-9-17(10-12-19)20-16-39-26(28-20)33-24(35)23(29-30-25-27-13-15-38-25)22(31-33)18-6-2-1-3-7-18/h1-3,6-7,9-13,15-16,36H,4-5,8,14H2,(H,27,30)(H,32,34)/b29-23-

Standard InChI Key:  KKXYGAHECFHWIH-FAJYDZGRSA-N

Alternative Forms

1. Parent:

   

   ALA4797324

   ---

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: 561.65

Molecular Weight (Monoisotopic): 561.1253

AlogP: 4.54

#Rotatable Bonds: 11

Polar Surface Area: 141.40

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.15

CX Basic pKa: 2.78

CX LogP: 5.62

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -1.47

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