ID: ALA4286991
Chembl Id: CHEMBL4286991
PubChem CID: 53820179
Max Phase: Preclinical
Molecular Formula: C20H28O3
Molecular Weight: 316.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CO)(C(=O)O)CCC[C@]21C
Standard InChI: InChI=1S/C20H28O3/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,12-21)18(22)23/h5,7,11,13,17,21H,4,6,8-10,12H2,1-3H3,(H,22,23)/t17-,19-,20-/m1/s1
Standard InChI Key: FVDSSJMKPZXKEQ-MISYRCLQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 316.44 | Molecular Weight (Monoisotopic): 316.2038 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.39 | CX Basic pKa: ┄ | CX LogP: 4.47 | CX LogD: 1.57 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: 1.98 |
| 1. Gao JB, Yang SJ, Yan ZR, Zhang XJ, Pu DB, Wang LX, Li XL, Zhang RH, Xiao WL.. (2018) Isolation, Characterization, and Structure-Activity Relationship Analysis of Abietane Diterpenoids from Callicarpa bodinieri as Spleen Tyrosine Kinase Inhibitors., 81 (4): [PMID:29578342] [10.1021/acs.jnatprod.7b01082] |
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