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

ID: ALA2296450

Chembl Id: CHEMBL2296450

PubChem CID: 54613545

Max Phase: Preclinical

Molecular Formula: C17H19N5O2S2

Molecular Weight: 389.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nn2c(SCC(=O)Nc3nccs3)nc(C)c2C)cc1

Standard InChI:  InChI=1S/C17H19N5O2S2/c1-11-12(2)22(21-13-4-6-14(24-3)7-5-13)17(19-11)26-10-15(23)20-16-18-8-9-25-16/h4-9,21H,10H2,1-3H3,(H,18,20,23)

Standard InChI Key:  TZJINNOWHIUJEN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2296450

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

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: 389.51

Molecular Weight (Monoisotopic): 389.0980

AlogP: 3.57

#Rotatable Bonds: 7

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.86

CX Basic pKa: 4.66

CX LogP: 2.72

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -2.39

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