ID: ALA4175869

Max Phase: Preclinical

Molecular Formula: C16H16Cl2N2S

Molecular Weight: 266.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)s1

Standard InChI:  InChI=1S/C16H14N2S.2ClH/c17-10-13-6-7-16(19-13)15-11-18-9-8-14(15)12-4-2-1-3-5-12;;/h1-9,11H,10,17H2;2*1H

Standard InChI Key:  PGZGQAUICPGCAT-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: 266.37

Molecular Weight (Monoisotopic): 266.0878

AlogP: 3.94

#Rotatable Bonds: 3

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.62

CX LogP: 3.09

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.71

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