N-(4-Chlorophenyl)-N'-(5-nitro-1,3-thiazol-2-yl)urea

ID: ALA3114393

Chembl Id: CHEMBL3114393

Cas Number: 98994-07-1

PubChem CID: 4127456

Max Phase: Preclinical

Molecular Formula: C10H7ClN4O3S

Molecular Weight: 298.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1

Standard InChI:  InChI=1S/C10H7ClN4O3S/c11-6-1-3-7(4-2-6)13-9(16)14-10-12-5-8(19-10)15(17)18/h1-5H,(H2,12,13,14,16)

Standard InChI Key:  XKVRQHTZNIMPPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3114393

   1-(4-Chlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea

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: 298.71

Molecular Weight (Monoisotopic): 297.9927

AlogP: 3.35

#Rotatable Bonds: 3

Polar Surface Area: 97.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.06

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -2.61

References

1. Nava-Zuazo C, Chávez-Silva F, Moo-Puc R, Chan-Bacab MJ, Ortega-Morales BO, Moreno-Díaz H, Díaz-Coutiño D, Hernández-Núñez E, Navarrete-Vázquez G..  (2014)  2-acylamino-5-nitro-1,3-thiazoles: preparation and in vitro bioevaluation against four neglected protozoan parasites.,  22  (5): [PMID:24529307] [10.1016/j.bmc.2014.01.029]

2. Koperniku A, Garcia AA, Mochly-Rosen D..  (2022)  Boosting the Discovery of Small Molecule Inhibitors of Glucose-6-Phosphate Dehydrogenase for the Treatment of Cancer, Infectious Diseases, and Inflammation.,  65  (6.0): [PMID:35239352] [10.1021/acs.jmedchem.1c01577]

Source

Source(1):

• Scientific Literature