| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177662
Max Phase: Preclinical
Molecular Formula: C24H28O4
Molecular Weight: 380.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
Standard InChI: InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20H,1,5,9,11-12,14H2,2-4H3/t18-,20-,24+/m1/s1
Standard InChI Key: PJXNPYBRJFKRPB-FPGHNAPASA-N
Associated Targets(non-human)
shc Squalene-hopene cyclase (47 Activities)
Molecule Features
| Natural Product: Yes | 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: 380.48 | Molecular Weight (Monoisotopic): 380.1988 | AlogP: 5.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: 2.12 |
References
| 1. Cravotto G, Balliano G, Robaldo B, Oliaro-Bosso S, Chimichi S, Boccalini M.. (2004) Farnesyloxycoumarins, a new class of squalene-hopene cyclase inhibitors., 14 (8): [PMID:15050630] [10.1016/j.bmcl.2004.01.085] |
Source
Source(1):