5-phenyl-2-(4-phenyl-4,5-dihydrothiazol-2-yl)-4-(2-(thiazol-2-yl)hydrazineylidene)-2,4-dihydro-3H-pyrazol-3-one

ID: ALA5282360

Chembl Id: CHEMBL5282360

Max Phase: Preclinical

Molecular Formula: C21H16N6OS2

Molecular Weight: 432.53

Names and Identifiers

Canonical SMILES:  O=C1/C(=N/Nc2nccs2)C(c2ccccc2)=NN1C1=NC(c2ccccc2)CS1

Standard InChI:  InChI=1S/C21H16N6OS2/c28-19-18(24-25-20-22-11-12-29-20)17(15-9-5-2-6-10-15)26-27(19)21-23-16(13-30-21)14-7-3-1-4-8-14/h1-12,16H,13H2,(H,22,25)/b24-18+

Standard InChI Key:  ATUISHMNSVOAKG-HKOYGPOVSA-N

Alternative Forms

1. Parent:

   

   ALA5282360

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 432.53

Molecular Weight (Monoisotopic): 432.0827

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 82.31

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.28

CX Basic pKa: 2.82

CX LogP: 5.84

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.02

References

1. Pogmore JP, Uehling D, Andrews DW..  (2021)  Pharmacological Targeting of Executioner Proteins: Controlling Life and Death.,  64  (9.0): [PMID:33939407] [10.1021/acs.jmedchem.0c02200]

Source

Source(1):

• Scientific Literature