(5-(4-(Furan-3-yl)pyridin-3-yl)furan-2-yl)methanamine Dihydrochloride

ID: ALA4169324

PubChem CID: 145954640

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N2O2

Molecular Weight: 240.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)o1

Standard InChI:  InChI=1S/C14H12N2O2.2ClH/c15-7-11-1-2-14(18-11)13-8-16-5-3-12(13)10-4-6-17-9-10;;/h1-6,8-9H,7,15H2;2*1H

Standard InChI Key:  MJCBCFDXXBMZFR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   17.5312  -20.2420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3020  -22.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3008  -23.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156  -23.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7320  -23.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7291  -22.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0138  -22.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416  -22.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1965  -22.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7462  -21.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3309  -21.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5248  -21.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6636  -20.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4837  -20.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0054  -21.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6713  -20.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140  -19.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5891  -19.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366  -20.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232  -24.4554    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
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  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: 240.26

Molecular Weight (Monoisotopic): 240.0899

AlogP: 3.06

#Rotatable Bonds: 3

Polar Surface Area: 65.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 1.30

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.23

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