| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA180977
Max Phase: Preclinical
Molecular Formula: C27H26FN3O2
Molecular Weight: 443.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H26FN3O2/c28-24-12-8-20(9-13-24)14-15-31(26(16-27(32)33)25-17-29-19-30-25)18-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-13,17,19,26H,14-16,18H2,(H,29,30)(H,32,33)
Standard InChI Key: LZKJDSUMNCVIKD-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: 443.52 | Molecular Weight (Monoisotopic): 443.2009 | AlogP: 5.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 69.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.28 | CX Basic pKa: 7.90 | CX LogP: 2.80 | CX LogD: 2.70 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -0.69 |
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):