(5-(4-Methylpyridin-3-yl)thiophene-2-yl)methanamine Dihydrochloride

ID: ALA4176100

PubChem CID: 145974067

Max Phase: Preclinical

Molecular Formula: C11H14Cl2N2S

Molecular Weight: 204.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccncc1-c1ccc(CN)s1.Cl.Cl

Standard InChI:  InChI=1S/C11H12N2S.2ClH/c1-8-4-5-13-7-10(8)11-3-2-9(6-12)14-11;;/h2-5,7H,6,12H2,1H3;2*1H

Standard InChI Key:  OCDZWKNOLDBYHZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
    7.3661   -8.8098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2860  -11.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849  -11.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996  -12.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161  -11.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133  -11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978  -10.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257  -10.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807  -11.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304  -10.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151   -9.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -9.8494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   -8.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -8.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -9.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054  -12.9937    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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  6  8  1  0
 11 13  1  0
 13 14  1  0
  7 15  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: 204.30

Molecular Weight (Monoisotopic): 204.0721

AlogP: 2.58

#Rotatable Bonds: 2

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.63

CX LogP: 1.95

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.82

Np Likeness Score: -1.04

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