3-(pyridin-3-yl)prop-2-yn-1-amine Dihydrochloride

ID: ALA4171558

PubChem CID: 122246967

Max Phase: Preclinical

Molecular Formula: C8H10Cl2N2

Molecular Weight: 132.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.NCC#Cc1cccnc1

Standard InChI:  InChI=1S/C8H8N2.2ClH/c9-5-1-3-8-4-2-6-10-7-8;;/h2,4,6-7H,5,9H2;2*1H

Standard InChI Key:  LQWCMVSWOWMABB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 10  0  0  0  0  0  0  0  0999 V2000
    8.7804   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -4.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -5.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -3.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907   -2.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -5.8339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
M  END

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

Calculated Properties

Molecular Weight: 132.17

Molecular Weight (Monoisotopic): 132.0687

AlogP: 0.39

#Rotatable Bonds: ┄

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.52

CX LogP: 0.36

CX LogD: -0.79

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.52

Np Likeness Score: -0.72

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