| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA362028
Max Phase: Preclinical
Molecular Formula: C25H25N3O2S
Molecular Weight: 431.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(c1c[nH]cn1)N(CCc1cccs1)Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C25H25N3O2S/c29-25(30)15-24(23-16-26-18-27-23)28(13-12-22-7-4-14-31-22)17-19-8-10-21(11-9-19)20-5-2-1-3-6-20/h1-11,14,16,18,24H,12-13,15,17H2,(H,26,27)(H,29,30)
Standard InChI Key: KPDHBCNLGPTZNC-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: 431.56 | Molecular Weight (Monoisotopic): 431.1667 | AlogP: 5.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 69.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.34 | CX Basic pKa: 8.00 | CX LogP: 2.60 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.02 |
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):