N-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]cyclopropanocarboxamide

ID: ALA381441

Chembl Id: CHEMBL381441

PubChem CID: 11601415

Max Phase: Preclinical

Molecular Formula: C13H15ClN2O2

Molecular Weight: 266.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(Cl)cc1C(=O)CCNC(=O)C1CC1

Standard InChI:  InChI=1S/C13H15ClN2O2/c14-9-3-4-11(15)10(7-9)12(17)5-6-16-13(18)8-1-2-8/h3-4,7-8H,1-2,5-6,15H2,(H,16,18)

Standard InChI Key:  FWERKMWHSSZVLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA381441

   N-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]cyclopropanecarboxamide

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: 266.73

Molecular Weight (Monoisotopic): 266.0822

AlogP: 2.02

#Rotatable Bonds: 5

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.80

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: -1.33

References

1. Entrena A, Camacho ME, Carrión MD, López-Cara LC, Velasco G, León J, Escames G, Acuña-Castroviejo D, Tapias V, Gallo MA, Vivó A, Espinosa A..  (2005)  Kynurenamines as neural nitric oxide synthase inhibitors.,  48  (26): [PMID:16366599] [10.1021/jm050740o]

2. Chayah M, Camacho ME, Carrion MD, Gallo MA, Romero M, Duarte J.  (2016)  N,N-Disubstituted thiourea and urea derivatives: design, synthesis, docking studies and biological evaluation against nitric oxide synthase,  7  (4): [10.1039/C5MD00477B]

Source

Source(1):

• Scientific Literature