ID: ALA4168256

Max Phase: Preclinical

Molecular Formula: C14H16Cl4N4O

Molecular Weight: 252.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)o1

Standard InChI:  InChI=1S/C14H12N4O.4ClH/c15-5-11-1-2-14(19-11)13-8-16-4-3-12(13)10-6-17-9-18-7-10;;;;/h1-4,6-9H,5,15H2;4*1H

Standard InChI Key:  RRBBDWXYROBIIX-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: 252.28

Molecular Weight (Monoisotopic): 252.1011

AlogP: 2.26

#Rotatable Bonds: 3

Polar Surface Area: 77.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.85

CX LogP: 0.23

CX LogD: -0.35

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.66

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