ID: ALA1770181

Max Phase: Preclinical

Molecular Formula: C13H9Br2N3O2

Molecular Weight: 399.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(CONC(=O)c2cc(Br)c(Br)[nH]2)cc1

Standard InChI:  InChI=1S/C13H9Br2N3O2/c14-10-5-11(17-12(10)15)13(19)18-20-7-9-3-1-8(6-16)2-4-9/h1-5,17H,7H2,(H,18,19)

Standard InChI Key:  YTCVYJJFJNFEBS-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: 399.04

Molecular Weight (Monoisotopic): 396.9062

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 77.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.57

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.64

References

1. Wang MZ, Xu H, Liu TW, Feng Q, Yu SJ, Wang SH, Li ZM..  (2011)  Design, synthesis and antifungal activities of novel pyrrole alkaloid analogs.,  46  (5): [PMID:21356570] [10.1016/j.ejmech.2011.01.031]

Source

Source(1):

• Scientific Literature