| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA183296
Max Phase: Preclinical
Molecular Formula: C31H34N4O2
Molecular Weight: 494.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(c1c[nH]cn1)N(CC(c1ccccc1)c1ccccc1)C1CCN(Cc2ccccc2)C1
Standard InChI: InChI=1S/C31H34N4O2/c36-31(37)18-30(29-19-32-23-33-29)35(27-16-17-34(21-27)20-24-10-4-1-5-11-24)22-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,19,23,27-28,30H,16-18,20-22H2,(H,32,33)(H,36,37)
Standard InChI Key: PSHRGFIELWHFDG-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: 494.64 | Molecular Weight (Monoisotopic): 494.2682 | AlogP: 5.33 | #Rotatable Bonds: 11 |
| Polar Surface Area: 72.46 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 8.84 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -0.63 |
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):