| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA426056
Max Phase: Preclinical
Molecular Formula: C27H26FN3O3
Molecular Weight: 459.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C27H26FN3O3/c28-22-10-6-20(7-11-22)14-15-31(26(16-27(32)33)25-17-29-19-30-25)18-21-8-12-24(13-9-21)34-23-4-2-1-3-5-23/h1-13,17,19,26H,14-16,18H2,(H,29,30)(H,32,33)
Standard InChI Key: FJGNOYWWYBUMAR-UHFFFAOYSA-N
Associated Targets(Human)
Geranylgeranyl transferase type I 851 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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 |
|---|
Properties
| Molecular Weight: 459.52 | Molecular Weight (Monoisotopic): 459.1958 | AlogP: 5.60 | #Rotatable Bonds: 11 |
| Polar Surface Area: 78.45 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.00 | CX Basic pKa: 7.80 | CX LogP: 2.68 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -0.72 |
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
Source(1):