(Z)-N-Hydroxy-6-(4-(2-(5-oxo-3-phenyl-4-(2-(thiazol-2-yl)-hydrazineylidene)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)-phenoxy)hexanamide

ID: ALA4758680

Chembl Id: CHEMBL4758680

PubChem CID: 162658370

Max Phase: Preclinical

Molecular Formula: C27H25N7O4S2

Molecular Weight: 575.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO

Standard InChI:  InChI=1S/C27H25N7O4S2/c35-22(33-37)9-5-2-6-15-38-20-12-10-18(11-13-20)21-17-40-27(29-21)34-25(36)24(30-31-26-28-14-16-39-26)23(32-34)19-7-3-1-4-8-19/h1,3-4,7-8,10-14,16-17,37H,2,5-6,9,15H2,(H,28,31)(H,33,35)/b30-24-

Standard InChI Key:  ZATBFJWOTYIPDS-KRUMMXJUSA-N

Alternative Forms

1. Parent:

   

   ALA4758680

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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: 575.68

Molecular Weight (Monoisotopic): 575.1409

AlogP: 4.93

#Rotatable Bonds: 12

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: 6.07

CX LogD: 4.90

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.12

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