ID: ALA541126

Max Phase: Preclinical

Molecular Formula: C13H25Cl2N3O

Molecular Weight: 219.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.NCc1ccncc1NCC1CCCCC1.O

Standard InChI:  InChI=1S/C13H21N3.2ClH.H2O/c14-8-12-6-7-15-10-13(12)16-9-11-4-2-1-3-5-11;;;/h6-7,10-11,16H,1-5,8-9,14H2;2*1H;1H2

Standard InChI Key:  IZOUMOBLBAFPDB-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: 219.33

Molecular Weight (Monoisotopic): 219.1735

AlogP: 2.53

#Rotatable Bonds: 4

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: 1.47

CX LogD: 0.21

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -0.63

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