ID: ALA4173203

Max Phase: Preclinical

Molecular Formula: C12H12Cl2N2

Molecular Weight: 182.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.NCC#Cc1cnc2ccccc2c1

Standard InChI:  InChI=1S/C12H10N2.2ClH/c13-7-3-4-10-8-11-5-1-2-6-12(11)14-9-10;;/h1-2,5-6,8-9H,7,13H2;2*1H

Standard InChI Key:  IRDQPFYDKFRFDE-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: 182.23

Molecular Weight (Monoisotopic): 182.0844

AlogP: 1.54

#Rotatable Bonds: 0

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.52

CX LogP: 1.73

CX LogD: 0.58

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: -0.78

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