ID: ALA537624

Max Phase: Preclinical

Molecular Formula: C8H15Cl2N3

Molecular Weight: 151.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1cnccc1CN.Cl.Cl

Standard InChI:  InChI=1S/C8H13N3.2ClH/c1-2-11-8-6-10-4-3-7(8)5-9;;/h3-4,6,11H,2,5,9H2,1H3;2*1H

Standard InChI Key:  XGTDVUIFVUXUQZ-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: 151.21

Molecular Weight (Monoisotopic): 151.1109

AlogP: 0.97

#Rotatable Bonds: 3

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: -0.29

CX LogD: -1.55

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.68

Np Likeness Score: -0.83

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