3-(4-Ethylpyridin-3-yl)prop-2-yn-1-amine Dihydrochloride

ID: ALA4175429

PubChem CID: 145951105

Max Phase: Preclinical

Molecular Formula: C10H14Cl2N2

Molecular Weight: 160.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccncc1C#CCN.Cl.Cl

Standard InChI:  InChI=1S/C10H12N2.2ClH/c1-2-9-5-7-12-8-10(9)4-3-6-11;;/h5,7-8H,2,6,11H2,1H3;2*1H

Standard InChI Key:  DRKANXYRBYFMJP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 12  0  0  0  0  0  0  0  0999 V2000
   27.3429   -2.9464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.0440   -3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0429   -4.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7577   -5.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4741   -4.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4713   -3.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7559   -3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1841   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8955   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6065   -2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3244   -2.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7534   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0378   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759   -5.8634    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
  7 12  1  0
 12 13  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: 160.22

Molecular Weight (Monoisotopic): 160.1000

AlogP: 0.95

#Rotatable Bonds: 1

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: 1.31

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.62

Np Likeness Score: -0.29

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