ID: ALA4174365

Max Phase: Preclinical

Molecular Formula: C12H12Cl2N2O

Molecular Weight: 198.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.NCC#Cc1cnccc1-c1ccoc1

Standard InChI:  InChI=1S/C12H10N2O.2ClH/c13-5-1-2-10-8-14-6-3-12(10)11-4-7-15-9-11;;/h3-4,6-9H,5,13H2;2*1H

Standard InChI Key:  ICLQIWQIYDYVTP-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: 198.22

Molecular Weight (Monoisotopic): 198.0793

AlogP: 1.65

#Rotatable Bonds: 1

Polar Surface Area: 52.05

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 1.14

CX LogD: 0.01

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 0.08

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