| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177498
Max Phase: Preclinical
Molecular Formula: C26H34O6
Molecular Weight: 442.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C
Standard InChI: InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20-,21+,22+,25-,26+/m1/s1
Standard InChI Key: RIPKCRCUFJSKKD-AWFZIUMBSA-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: 442.55 | Molecular Weight (Monoisotopic): 442.2355 | AlogP: 4.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: 2.03 |
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):