ID: ALA4169290

Max Phase: Preclinical

Molecular Formula: C7H10Cl3N3

Molecular Weight: 133.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cl.NCC#Cc1cncnc1

Standard InChI:  InChI=1S/C7H7N3.3ClH/c8-3-1-2-7-4-9-6-10-5-7;;;/h4-6H,3,8H2;3*1H

Standard InChI Key:  VPDCSTJWOJZJHB-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: 133.15

Molecular Weight (Monoisotopic): 133.0640

AlogP: -0.21

#Rotatable Bonds: 0

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.49

CX LogP: -0.35

CX LogD: -1.47

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.50

Np Likeness Score: -0.40

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