5-Methyl-1-phenyl-1H-benzoimidazole

ID: ALA152934

PubChem CID: 5328465

Max Phase: Preclinical

Molecular Formula: C14H12N2

Molecular Weight: 208.26

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)ncn2-c1ccccc1

Standard InChI:  InChI=1S/C14H12N2/c1-11-7-8-14-13(9-11)15-10-16(14)12-5-3-2-4-6-12/h2-10H,1H3

Standard InChI Key:  OVTJBWIVHBJRMO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.8542   -5.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -7.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -7.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -6.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -7.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  1  1  0
  5  4  1  0
  6  4  2  0
  7  1  1  0
  8  5  2  0
  9  6  1  0
 10  9  2  0
 11  7  2  0
 12  7  1  0
 13 10  1  0
 14 11  1  0
 15 12  2  0
 16 15  1  0
  5  3  1  0
 14 16  2  0
  8 10  1  0
M  END

Alternative Forms

Associated Targets(Human)

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pdgfrb Platelet-derived growth factor receptor beta (494 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 208.26Molecular Weight (Monoisotopic): 208.1000AlogP: 3.33#Rotatable Bonds: 1
Polar Surface Area: 17.82Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.33CX LogP: 3.65CX LogD: 3.65
Aromatic Rings: 3Heavy Atoms: 16QED Weighted: 0.60Np Likeness Score: -1.71

References

1. Palmer BD, Smaill JB, Boyd M, Boschelli DH, Doherty AM, Hamby JM, Khatana SS, Kramer JB, Kraker AJ, Panek RL, Lu GH, Dahring TK, Winters RT, Showalter HD, Denny WA..  (1998)  Structure-activity relationships for 1-phenylbenzimidazoles as selective ATP site inhibitors of the platelet-derived growth factor receptor.,  41  (27): [PMID:9876115] [10.1021/jm9804681]

Source