| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349973
Max Phase: Preclinical
Molecular Formula: C30H52O4
Molecular Weight: 476.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)C1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
Standard InChI: InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24?,25-,27+,28+,29+,30-/m0/s1
Standard InChI Key: SHCBCKBYTHZQGZ-CXZUFSPBSA-N
Associated Targets(non-human)
Squalene synthetase 891 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: 476.74 | Molecular Weight (Monoisotopic): 476.3866 | AlogP: 5.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: 3.37 |
References
| 1. Kwon B, Lee S, Kim K, Lee I, Lee UC, Hong S, Bok S. (1997) Rhombenone: farnesyl protein transferase inhibitor from the leaves of Hedera rhombea Bean, 7 (8): [10.1016/S0960-894X(97)00139-X] |
Source
Source(1):