(4-tert-Butyl-benzyl)-(1H-imidazol-4-ylmethyl)-(2-methyl-benzyl)-amine

ID: ALA362624

PubChem CID: 44390112

Max Phase: Preclinical

Molecular Formula: C23H29N3

Molecular Weight: 347.51

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CN(Cc1ccc(C(C)(C)C)cc1)Cc1c[nH]cn1

Standard InChI:  InChI=1S/C23H29N3/c1-18-7-5-6-8-20(18)15-26(16-22-13-24-17-25-22)14-19-9-11-21(12-10-19)23(2,3)4/h5-13,17H,14-16H2,1-4H3,(H,24,25)

Standard InChI Key:  ZAERPMQNGHKZGC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.4833   -1.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3 11  1  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  7  3  1  0
  8  2  2  0
  9 10  1  0
 10 15  1  0
 11  2  1  0
 12  6  2  0
 13  3  1  0
 14 17  1  0
 15 18  2  0
 16 13  1  0
 17 16  2  0
 18 16  1  0
 19  9  1  0
 20  9  1  0
 21  9  1  0
 22  6  1  0
 23 12  1  0
 24 12  1  0
 25 22  2  0
 26 25  1  0
  4  8  1  0
 10 14  2  0
 26 24  2  0
M  END

Associated Targets(Human)

FNTA Tclin Geranylgeranyl transferase type I (851 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: 347.51Molecular Weight (Monoisotopic): 347.2361AlogP: 5.22#Rotatable Bonds: 6
Polar Surface Area: 31.92Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.91CX Basic pKa: 6.98CX LogP: 5.39CX LogD: 5.25
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.66Np Likeness Score: -1.21

References

1. Saha AK, End DW..  (2005)  Novel beta-(imidazol-4-yl)-beta-amino acids: solid-phase synthesis and study of their inhibitory activity against geranylgeranyl protein transferase type I.,  15  (6): [PMID:15745827] [10.1016/j.bmcl.2005.01.042]

Source