4-N,N-dimethyl-phenyl-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

ID: ALA4558221

PubChem CID: 82293438

Max Phase: Preclinical

Molecular Formula: C14H18N4

Molecular Weight: 242.33

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2NCCc3nc[nH]c32)cc1

Standard InChI:  InChI=1S/C14H18N4/c1-18(2)11-5-3-10(4-6-11)13-14-12(7-8-15-13)16-9-17-14/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,17)

Standard InChI Key:  REXOKLDHXCWQLV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   12.7573   -8.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573   -9.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4625  -10.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4625   -8.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1678   -8.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723   -9.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9475   -9.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4222   -9.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9403   -8.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4630  -10.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7532  -11.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533  -12.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1716  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680  -11.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4632  -13.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7563  -13.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1717  -13.6828    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
 16 17  1  0
 16 18  1  0
M  END

Associated Targets(Human)

CA6 Tclin Carbonic anhydrase VI (993 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA4 Tclin Carbonic anhydrase IV (2163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA2 Tclin Carbonic anhydrase II (17698 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA1 Tclin Carbonic anhydrase I (13240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 242.33Molecular Weight (Monoisotopic): 242.1531AlogP: 1.71#Rotatable Bonds: 2
Polar Surface Area: 43.95Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.56CX Basic pKa: 7.93CX LogP: 1.30CX LogD: 0.65
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.84Np Likeness Score: -0.60

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