ID: ALA4171984

Max Phase: Preclinical

Molecular Formula: C11H16Cl2N2

Molecular Weight: 174.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1ccncc1C#CCN.Cl.Cl

Standard InChI:  InChI=1S/C11H14N2.2ClH/c1-2-4-10-6-8-13-9-11(10)5-3-7-12;;/h6,8-9H,2,4,7,12H2,1H3;2*1H

Standard InChI Key:  XEXZDSSTTXJSIT-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: 174.25

Molecular Weight (Monoisotopic): 174.1157

AlogP: 1.34

#Rotatable Bonds: 2

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.52

CX LogP: 1.76

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -0.14

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