ID: ALA4172462

Max Phase: Preclinical

Molecular Formula: C11H14Cl2N2OS

Molecular Weight: 220.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccncc1-c1ccc(CN)s1.Cl.Cl

Standard InChI:  InChI=1S/C11H12N2OS.2ClH/c1-14-10-4-5-13-7-9(10)11-3-2-8(6-12)15-11;;/h2-5,7H,6,12H2,1H3;2*1H

Standard InChI Key:  USNIXZKOXXTWET-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: 220.30

Molecular Weight (Monoisotopic): 220.0670

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 48.14

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: 8.58

CX LogP: 1.28

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.86

Np Likeness Score: -0.89

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