4-(2-(2-ethoxyphenyl)hydrazono)-3-methyl-1-(5-phenylthiazol-2-yl)-1H-pyrazol-5(4H)-one

ID: ALA4783072

Chembl Id: CHEMBL4783072

PubChem CID: 162664705

Max Phase: Preclinical

Molecular Formula: C21H19N5O2S

Molecular Weight: 405.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N/N=C1\C(=O)N(c2ncc(-c3ccccc3)s2)N=C1C

Standard InChI:  InChI=1S/C21H19N5O2S/c1-3-28-17-12-8-7-11-16(17)23-24-19-14(2)25-26(20(19)27)21-22-13-18(29-21)15-9-5-4-6-10-15/h4-13,23H,3H2,1-2H3/b24-19-

Standard InChI Key:  OBLLSYLNPPBJLK-CLCOLTQESA-N

Alternative Forms

1. Parent:

   

   ALA4783072

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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: 405.48

Molecular Weight (Monoisotopic): 405.1259

AlogP: 4.40

#Rotatable Bonds: 6

Polar Surface Area: 79.18

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.21

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.55

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