ID: ALA4649241
Chembl Id: CHEMBL4649241
Cas Number: 19941-91-4
PubChem CID: 11068459
Max Phase: Preclinical
Molecular Formula: C22H34O4
Molecular Weight: 362.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1C[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@@H]1C
Standard InChI: InChI=1S/C22H34O4/c1-14(12-20(24)25)10-11-21(5)16(3)18(26-17(4)23)13-22(6)15(2)8-7-9-19(21)22/h8,12,16,18-19H,7,9-11,13H2,1-6H3,(H,24,25)/b14-12+/t16-,18-,19-,21+,22+/m1/s1
Standard InChI Key: DJEUHRRTZPCWNH-XDRWNGTKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 362.51 | Molecular Weight (Monoisotopic): 362.2457 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.63 | CX Basic pKa: ┄ | CX LogP: 4.55 | CX LogD: 1.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: 3.16 |
| 1. Kurisawa N, Yukawa M, Koshino H, Onodera T, Toda T, Kimura KI.. (2020) Kolavenic acid analog restores growth in HSET-overproducing fission yeast cells and multipolar mitosis in MDA-MB-231 human cells., 28 (1): [PMID:31753800] [10.1016/j.bmc.2019.115154] |
Source(1):
