3-(4-Furan-3-yl-pyridin-3-yl)-prop-2-ynylamine Dihydrochloride

ID: ALA4174365

PubChem CID: 145952109

Max Phase: Preclinical

Molecular Formula: C12H12Cl2N2O

Molecular Weight: 198.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.NCC#Cc1cnccc1-c1ccoc1

Standard InChI:  InChI=1S/C12H10N2O.2ClH/c13-5-1-2-10-8-14-6-3-12(10)11-4-7-15-9-11;;/h3-4,6-9H,5,13H2;2*1H

Standard InChI Key:  ICLQIWQIYDYVTP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
   36.7420   -8.1911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.5633   -8.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5621   -9.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2769  -10.1937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9932   -9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9904   -8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2751   -8.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7033   -8.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4145   -8.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1255   -7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8433   -8.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2667   -7.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9326   -7.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6753   -6.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8504   -6.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5979   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2634  -10.9018    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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  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: 198.22

Molecular Weight (Monoisotopic): 198.0793

AlogP: 1.65

#Rotatable Bonds: 1

Polar Surface Area: 52.05

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 1.14

CX LogD: 0.01

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 0.08

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