| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA490526
Max Phase: Preclinical
Molecular Formula: C30H50O4
Molecular Weight: 474.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CC(O)[C@H](C)C(C)C)[C@@]12C
Standard InChI: InChI=1S/C30H50O4/c1-17(2)19(4)27(33)14-18(3)24-10-11-25-23-9-8-21-15-22(32)12-13-29(21,6)26(23)16-28(30(24,25)7)34-20(5)31/h8,17-19,22-28,32-33H,9-16H2,1-7H3/t18-,19-,22+,23+,24-,25+,26+,27?,28-,29+,30-/m1/s1
Standard InChI Key: FWOFLAFLCPNJMF-XMZRPQIDSA-N
Associated Targets(Human)
Tyrosine-protein kinase LCK 9212 Activities
Associated Targets(non-human)
Microbotryum violaceum 192 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 474.73 | Molecular Weight (Monoisotopic): 474.3709 | AlogP: 6.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 2.98 |
References
| 1. Wright AD, Goclik E, König GM.. (2003) Oxygenated analogues of gorgosterol and ergosterol from the soft coral Capnella lacertiliensis., 66 (2): [PMID:12608844] [10.1021/np0200111] |
Source
Source(1):