ID: ALA4172017

Max Phase: Preclinical

Molecular Formula: C15H16Cl3N3S

Molecular Weight: 267.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)s1

Standard InChI:  InChI=1S/C15H13N3S.3ClH/c16-9-12-1-2-15(19-12)14-10-18-8-5-13(14)11-3-6-17-7-4-11;;;/h1-8,10H,9,16H2;3*1H

Standard InChI Key:  NRGOUXRZEPWCRL-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: 267.36

Molecular Weight (Monoisotopic): 267.0830

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 51.80

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: 8.62

CX LogP: 1.87

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.69

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