ID: ALA557976

Max Phase: Preclinical

Molecular Formula: C9H16Cl2N2

Molecular Weight: 150.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1ccccc1CN.Cl.Cl

Standard InChI:  InChI=1S/C9H14N2.2ClH/c1-2-11-9-6-4-3-5-8(9)7-10;;/h3-6,11H,2,7,10H2,1H3;2*1H

Standard InChI Key:  WNZJIZYJNVGMDC-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: 150.22

Molecular Weight (Monoisotopic): 150.1157

AlogP: 1.58

#Rotatable Bonds: 3

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: 8.87

CX LogP: 0.93

CX LogD: -0.55

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.69

Np Likeness Score: -0.73

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