ID: ALA4168669

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N2OS

Molecular Weight: 256.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)s1

Standard InChI:  InChI=1S/C14H12N2OS.2ClH/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13;;/h1-7,9H,8,15H2;2*1H

Standard InChI Key:  LMYDMIZXQHWMQE-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: 256.33

Molecular Weight (Monoisotopic): 256.0670

AlogP: 3.53

#Rotatable Bonds: 3

Polar Surface Area: 52.05

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 2.15

CX LogD: 0.92

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -1.02

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