| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA361521
Max Phase: Preclinical
Molecular Formula: C29H31N3O3
Molecular Weight: 469.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(c1c[nH]cn1)N(CCCCc1ccccc1)Cc1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C29H31N3O3/c33-29(34)19-28(27-20-30-22-31-27)32(18-8-7-11-23-9-3-1-4-10-23)21-24-14-16-26(17-15-24)35-25-12-5-2-6-13-25/h1-6,9-10,12-17,20,22,28H,7-8,11,18-19,21H2,(H,30,31)(H,33,34)
Standard InChI Key: MARYRVHUZOQJMX-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: 469.59 | Molecular Weight (Monoisotopic): 469.2365 | AlogP: 6.24 | #Rotatable Bonds: 13 |
| 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: 3.12 | CX Basic pKa: 7.84 | CX LogP: 3.41 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -0.41 |
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):