6-Imidazo[1,5-a]pyridin-5-yl-hexan-1-ol hydrochloride

ID: ALA541546

PubChem CID: 13206146

Max Phase: Preclinical

Molecular Formula: C13H19ClN2O

Molecular Weight: 218.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.OCCCCCCc1cccc2cncn12

Standard InChI:  InChI=1S/C13H18N2O.ClH/c16-9-4-2-1-3-6-12-7-5-8-13-10-14-11-15(12)13;/h5,7-8,10-11,16H,1-4,6,9H2;1H

Standard InChI Key:  KNNAAYSJGQJFET-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.0889   -4.1358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -9.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749   -8.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -7.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -6.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  6  2  0
  3  7  1  0
  4  7  2  0
  4  9  1  0
  8  9  2  0
  5 10  2  0
  8 10  1  0
  5 11  1  0
 12 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 14 17  1  0
 16 17  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: 218.30

Molecular Weight (Monoisotopic): 218.1419

AlogP: 2.43

#Rotatable Bonds: 6

Polar Surface Area: 37.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.54

CX LogP: 1.48

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.23

References

1. Ford NF, Browne LJ, Campbell T, Gemenden C, Goldstein R, Gude C, Wasley JW..  (1985)  Imidazo[1,5-a]pyridines: a new class of thromboxane A2 synthetase inhibitors.,  28  (2): [PMID:3918169] [10.1021/jm00380a003]

Source

Source(1):

• Scientific Literature