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

ID: ALA4173088

PubChem CID: 145950358

Max Phase: Preclinical

Molecular Formula: C9H12Cl2N2

Molecular Weight: 146.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccncc1C#CCN.Cl.Cl

Standard InChI:  InChI=1S/C9H10N2.2ClH/c1-8-4-6-11-7-9(8)3-2-5-10;;/h4,6-7H,5,10H2,1H3;2*1H

Standard InChI Key:  IHTLLEUHSRGWGV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 11  0  0  0  0  0  0  0  0999 V2000
   18.2384  -13.9955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0394  -14.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0383  -15.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530  -16.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4694  -15.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4665  -14.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1794  -14.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906  -13.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6016  -13.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3194  -13.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488  -13.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7304  -16.7652    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
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: 146.19

Molecular Weight (Monoisotopic): 146.0844

AlogP: 0.70

#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: 0.87

CX LogD: -0.28

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.55

Np Likeness Score: -0.22

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