ID: ALA534914

Max Phase: Preclinical

Molecular Formula: C7H13Cl2N3

Molecular Weight: 137.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1cnccc1CN.Cl.Cl

Standard InChI:  InChI=1S/C7H11N3.2ClH/c1-9-7-5-10-3-2-6(7)4-8;;/h2-3,5,9H,4,8H2,1H3;2*1H

Standard InChI Key:  HMMQZJUGTQTCQX-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: 137.19

Molecular Weight (Monoisotopic): 137.0953

AlogP: 0.58

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.64

CX LogP: -0.65

CX LogD: -1.90

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.63

Np Likeness Score: -0.71

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