(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)butanamide

ID: ALA4761391

Chembl Id: CHEMBL4761391

PubChem CID: 162659199

Max Phase: Preclinical

Molecular Formula: C25H21N7O4S2

Molecular Weight: 547.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO

Standard InChI:  InChI=1S/C25H21N7O4S2/c33-20(31-35)7-4-13-36-18-10-8-16(9-11-18)19-15-38-25(27-19)32-23(34)22(28-29-24-26-12-14-37-24)21(30-32)17-5-2-1-3-6-17/h1-3,5-6,8-12,14-15,35H,4,7,13H2,(H,26,29)(H,31,33)/b28-22-

Standard InChI Key:  PTUMXFSNICTONZ-SLMZUGIISA-N

Alternative Forms

1. Parent:

   

   ALA4761391

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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: 547.62

Molecular Weight (Monoisotopic): 547.1096

AlogP: 4.15

#Rotatable Bonds: 10

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: 5.18

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -1.57

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