ID: ALA536949

Max Phase: Preclinical

Molecular Formula: C8H14Cl2N2

Molecular Weight: 136.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccccc1CN.Cl.Cl

Standard InChI:  InChI=1S/C8H12N2.2ClH/c1-10-8-5-3-2-4-7(8)6-9;;/h2-5,10H,6,9H2,1H3;2*1H

Standard InChI Key:  YEIAUZWEWLKKEP-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: 136.20

Molecular Weight (Monoisotopic): 136.1000

AlogP: 1.19

#Rotatable Bonds: 2

Polar Surface Area: 38.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: 0.57

CX LogD: -0.91

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.64

Np Likeness Score: -0.36

References

1. Bertini V, Buffoni F, Ignesti G, Picci N, Trombino S, Iemma F, Alfei S, Pocci M, Lucchesini F, De Munno A..  (2005)  Alkylamino derivatives of 4-aminomethylpyridine as inhibitors of copper-containing amine oxidases.,  48  (3): [PMID:15689151] [10.1021/jm0408316]

Source

Source(1):

• Scientific Literature