SID7965788

ID: ALA1541535

Chembl Id: CHEMBL1541535

PubChem CID: 1263391

Max Phase: Preclinical

Molecular Formula: C11H12N4O2

Molecular Weight: 232.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nonc1C(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C11H12N4O2/c12-10-9(14-17-15-10)11(16)13-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,15)(H,13,16)

Standard InChI Key:  KIIUFXBAFXHMJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1541535

   4-amino-N-(2-phenylethyl)-1,2,5-oxadiazole-3-carboxamide

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: 232.24

Molecular Weight (Monoisotopic): 232.0960

AlogP: 0.62

#Rotatable Bonds: 4

Polar Surface Area: 94.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.37

CX Basic pKa: ┄

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• PubChem BioAssays
• MMV Malaria HGL