ID: ALA534467

Max Phase: Preclinical

Molecular Formula: C9H18Cl2N4

Molecular Weight: 180.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1cncc(N(C)C)c1CN.Cl.Cl

Standard InChI:  InChI=1S/C9H16N4.2ClH/c1-11-8-5-12-6-9(13(2)3)7(8)4-10;;/h5-6,11H,4,10H2,1-3H3;2*1H

Standard InChI Key:  NPIWMZMSLNICMI-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: 180.25

Molecular Weight (Monoisotopic): 180.1375

AlogP: 0.65

#Rotatable Bonds: 3

Polar Surface Area: 54.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.22

CX LogP: -0.54

CX LogD: -1.41

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: -0.64

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