ID: ALA470351
Chembl Id: CHEMBL470351
PubChem CID: 10405131
Max Phase: Preclinical
Molecular Formula: C22H30O3
Molecular Weight: 342.48
Molecule Type: Small molecule
Associated Items:
Synonyms: Iso-9,10-Deoxytridachione | iso-9,10-deoxytridachione|CHEMBL470351
Canonical SMILES: CC/C=C(\C)[C@H]1C(C)=CC(C)=C[C@]1(C)c1oc(OC)c(C)c(=O)c1C
Standard InChI: InChI=1S/C22H30O3/c1-9-10-14(3)18-15(4)11-13(2)12-22(18,7)20-16(5)19(23)17(6)21(24-8)25-20/h10-12,18H,9H2,1-8H3/b14-10+/t18-,22-/m0/s1
Standard InChI Key: COQVDOXGJFWFLT-SXMZHRFESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.48 | Molecular Weight (Monoisotopic): 342.2195 | AlogP: 5.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 2.28 |
| 1. Gavagnin M, Spinella A, Castelluccio F, Cimino G, Marin A. (1994) Polypropionates from the Mediterranean Mollusk Elysia timida, 57 (2): [10.1021/np50104a017] |
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