ID: ALA4171558

Max Phase: Preclinical

Molecular Formula: C8H10Cl2N2

Molecular Weight: 132.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.NCC#Cc1cccnc1

Standard InChI:  InChI=1S/C8H8N2.2ClH/c9-5-1-3-8-4-2-6-10-7-8;;/h2,4,6-7H,5,9H2;2*1H

Standard InChI Key:  LQWCMVSWOWMABB-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: 132.17

Molecular Weight (Monoisotopic): 132.0687

AlogP: 0.39

#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: 0.36

CX LogD: -0.79

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.52

Np Likeness Score: -0.72

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