| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA178379
Max Phase: Preclinical
Molecular Formula: C28H34O7
Molecular Weight: 482.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc2c(OC(C)=O)c(C/C=C(\C)CC/C=C(\C)CCC3OC3(C)C)c(=O)oc2c1
Standard InChI: InChI=1S/C28H34O7/c1-17(8-7-9-18(2)11-15-25-28(5,6)35-25)10-13-23-26(33-20(4)30)22-14-12-21(32-19(3)29)16-24(22)34-27(23)31/h9-10,12,14,16,25H,7-8,11,13,15H2,1-6H3/b17-10+,18-9+
Standard InChI Key: RIOBPWTZUXUTPZ-SCNFBCNRSA-N
Associated Targets(non-human)
shc Squalene-hopene cyclase (47 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: 482.57 | Molecular Weight (Monoisotopic): 482.2305 | AlogP: 5.82 | #Rotatable Bonds: 10 |
| Polar Surface Area: 95.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: 1.62 |
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):