ID: ALA3085992

Max Phase: Preclinical

Molecular Formula: C13H8Cl2N4O3

Molecular Weight: 339.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccc(Cl)cc2Cl)o1

Standard InChI:  InChI=1S/C13H8Cl2N4O3/c1-18-6-8(19(20)21)5-11(18)13-17-16-12(22-13)9-3-2-7(14)4-10(9)15/h2-6H,1H3

Standard InChI Key:  CYWRFGCCWZGQFD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 339.14

Molecular Weight (Monoisotopic): 337.9973

AlogP: 3.96

#Rotatable Bonds: 3

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: -1.63

References

1. Rane RA, Bangalore P, Borhade SD, Khandare PK..  (2013)  Synthesis and evaluation of novel 4-nitropyrrole-based 1,3,4-oxadiazole derivatives as antimicrobial and anti-tubercular agents.,  70  [PMID:24140916] [10.1016/j.ejmech.2013.09.039]

Source

Source(1):

• Scientific Literature