ID: ALA4169721

Max Phase: Preclinical

Molecular Formula: C13H18Cl2N2O

Molecular Weight: 216.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1ccncc1-c1ccc(CN)o1.Cl.Cl

Standard InChI:  InChI=1S/C13H16N2O.2ClH/c1-2-3-10-6-7-15-9-12(10)13-5-4-11(8-14)16-13;;/h4-7,9H,2-3,8,14H2,1H3;2*1H

Standard InChI Key:  ZDDOVGKCOXUEIE-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: 216.28

Molecular Weight (Monoisotopic): 216.1263

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 52.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.85

CX LogP: 1.91

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.85

Np Likeness Score: -0.47

References

1. Denton TT, Srivastava P, Xia Z, Chen G, Watson CJW, Wynd A, Lazarus P..  (2018)  Identification of the 4-Position of 3-Alkynyl and 3-Heteroaromatic Substituted Pyridine Methanamines as a Key Modification Site Eliciting Increased Potency and Enhanced Selectivity for Cytochrome P-450 2A6 Inhibition.,  61  (16): [PMID:29995408] [10.1021/acs.jmedchem.8b00084]

Source

Source(1):

• Scientific Literature