| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177940
Max Phase: Preclinical
Molecular Formula: C26H32O6
Molecular Weight: 440.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
Standard InChI: InChI=1S/C26H32O6/c1-17(9-11-24-26(4,5)32-24)7-6-8-18(2)13-14-29-22-16-21-20(10-12-25(28)31-21)15-23(22)30-19(3)27/h7,10,12-13,15-16,24H,6,8-9,11,14H2,1-5H3/b17-7+,18-13+
Standard InChI Key: RKMUUBDGMXCYTN-JSRVFGEQSA-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: 440.54 | Molecular Weight (Monoisotopic): 440.2199 | AlogP: 5.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.15 | Np Likeness Score: 1.78 |
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):