2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl)phenol

ID: ALA4444137

PubChem CID: 337624

Max Phase: Preclinical

Molecular Formula: C12H13N3O

Molecular Weight: 215.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccccc1C1NCCc2nc[nH]c21

Standard InChI:  InChI=1S/C12H13N3O/c16-10-4-2-1-3-8(10)11-12-9(5-6-13-11)14-7-15-12/h1-4,7,11,13,16H,5-6H2,(H,14,15)

Standard InChI Key:  BQHJAVKUXUYTOB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   20.1656   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1656   -2.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8709   -3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8709   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5762   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5807   -2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3559   -3.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8306   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3487   -1.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8713   -4.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1616   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1616   -5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8701   -5.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5799   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5764   -4.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4544   -4.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 11 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4444137

   2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 215.26

Molecular Weight (Monoisotopic): 215.1059

AlogP: 1.35

#Rotatable Bonds: 1

Polar Surface Area: 60.94

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.96

CX Basic pKa: 8.96

CX LogP: 0.30

CX LogD: -0.06

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 0.07

References

1. Akocak S, Lolak N, Bua S, Nocentini A, Karakoc G, Supuran CT..  (2019)  α-Carbonic anhydrases are strongly activated by spinaceamine derivatives.,  27  (5): [PMID:30683554] [10.1016/j.bmc.2019.01.017]

Source

Source(1):

• Scientific Literature