ID: ALA2252886

Max Phase: Preclinical

Molecular Formula: C11H7BrN2O

Molecular Weight: 263.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1ncoc1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C11H7BrN2O/c12-11-10(15-6-14-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H

Standard InChI Key:  LYLLNBRPQGQFNP-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: 263.09

Molecular Weight (Monoisotopic): 261.9742

AlogP: 3.59

#Rotatable Bonds: 1

Polar Surface Area: 41.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.62

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: -0.38

References

1. Zhang MZ, Chen Q, Mulholland N, Beattie D, Irwin D, Gu YC, Yang GF, Clough J..  (2012)  Synthesis and fungicidal activity of novel pimprinine analogues.,  53  [PMID:22560632] [10.1016/j.ejmech.2012.04.012]

Source

Source(1):

• Scientific Literature