N-[(4-(4-chlorophenyl)thiazol-2-yl)-2-(1-(4-methoxyphenylamino)-4,5-dimethyl-1H-imidazol-2-yl)thio]acetamide

ID: ALA2296448

Chembl Id: CHEMBL2296448

PubChem CID: 54613443

Max Phase: Preclinical

Molecular Formula: C23H22ClN5O2S2

Molecular Weight: 500.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nn2c(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)nc(C)c2C)cc1

Standard InChI:  InChI=1S/C23H22ClN5O2S2/c1-14-15(2)29(28-18-8-10-19(31-3)11-9-18)23(25-14)33-13-21(30)27-22-26-20(12-32-22)16-4-6-17(24)7-5-16/h4-12,28H,13H2,1-3H3,(H,26,27,30)

Standard InChI Key:  XYAISKQFVIDQGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2296448

   N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-methoxyanilino)-4,5-dimethylimidazol-2-yl]sulfanylacetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 500.05

Molecular Weight (Monoisotopic): 499.0903

AlogP: 5.89

#Rotatable Bonds: 8

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.84

CX Basic pKa: 4.66

CX LogP: 5.35

CX LogD: 5.23

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -2.26

References

1. Duran M, Demirayak S.  (2013)  Synthesis of 2-[4,5-dimethyl-1-(phenylamino)-1H-imidazol-2-ylthio]-N-(thiazole-2-yl)acetamide derivatives and their anticancer activities,  22  (9): [10.1007/s00044-012-0411-5]

Source

Source(1):

• Scientific Literature