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(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
26 28 0 0 0 0 0 0 0 0999 V2000
-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) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 347.51Molecular Weight (Monoisotopic): 347.2361AlogP: 5.22#Rotatable Bonds: 6Polar Surface Area: 31.92Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.91CX Basic pKa: 6.98CX LogP: 5.39CX LogD: 5.25Aromatic 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 ]