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

ID: ALA5266955

Chembl Id: CHEMBL5266955

Max Phase: Preclinical

Molecular Formula: C21H21N5O2S

Molecular Weight: 407.50

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N/N=C1/C(=O)N(C2=NC(c3ccccc3)CS2)N=C1C

Standard InChI:  InChI=1S/C21H21N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-12,17,23H,3,13H2,1-2H3/b24-19+

Standard InChI Key:  AEJUFZZDEUKSGS-LYBHJNIJSA-N

Alternative Forms

1. Parent:

   

   ALA5266955

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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: 407.50

Molecular Weight (Monoisotopic): 407.1416

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 78.65

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.35

CX Basic pKa: 1.94

CX LogP: 5.27

CX LogD: 4.26

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.76

Np Likeness Score: -1.00

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