ID: ALA537623

Max Phase: Preclinical

Molecular Formula: C11H22Cl2N4

Molecular Weight: 208.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1cncc(N(C)CC)c1CN.Cl.Cl

Standard InChI:  InChI=1S/C11H20N4.2ClH/c1-4-14-10-7-13-8-11(9(10)6-12)15(3)5-2;;/h7-8,14H,4-6,12H2,1-3H3;2*1H

Standard InChI Key:  LXZOQFRJMWFLOS-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: 208.31

Molecular Weight (Monoisotopic): 208.1688

AlogP: 1.43

#Rotatable Bonds: 5

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: 8.21

CX LogP: 0.18

CX LogD: -0.70

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -0.92

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