4-(P-tolyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

ID: ALA4453998

Cas Number: 4875-43-8

PubChem CID: 2771112

Max Phase: Preclinical

Molecular Formula: C13H15N3

Molecular Weight: 213.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2NCCc3nc[nH]c32)cc1

Standard InChI:  InChI=1S/C13H15N3/c1-9-2-4-10(5-3-9)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)

Standard InChI Key:  SVKCSYVDFSFJPN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8247  -16.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247  -17.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300  -17.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300  -15.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353  -16.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398  -17.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150  -17.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897  -16.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077  -16.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304  -18.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207  -18.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207  -19.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292  -19.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390  -19.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355  -18.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307  -20.7623    0.0000 C   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
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4453998

   4-(p-Tolyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

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: 213.28

Molecular Weight (Monoisotopic): 213.1266

AlogP: 1.95

#Rotatable Bonds: 1

Polar Surface Area: 40.71

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 7.87

CX LogP: 1.70

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.39

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