ID: ALA4176506

Max Phase: Preclinical

Molecular Formula: C15H16Cl3N3O

Molecular Weight: 251.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)o1

Standard InChI:  InChI=1S/C15H13N3O.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:  UTXAVQIOXKJAGD-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: 251.29

Molecular Weight (Monoisotopic): 251.1059

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 64.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.85

CX LogP: 0.94

CX LogD: 0.36

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.48

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