| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177857
Max Phase: Preclinical
Molecular Formula: C24H32O5
Molecular Weight: 400.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@H]2CC[C@](C)(O)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]2(C)CC[C@@H]1O
Standard InChI: InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m1/s1
Standard InChI Key: WNANPKYNOALKIV-XJRISUEFSA-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: 400.52 | Molecular Weight (Monoisotopic): 400.2250 | AlogP: 4.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: 1.98 |
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):