ID: ALA4779223
Chembl Id: CHEMBL4779223
PubChem CID: 162663452
Max Phase: Preclinical
Molecular Formula: C19H32O3
Molecular Weight: 308.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/C(C)O
Standard InChI: InChI=1S/C19H32O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h5-6,14-17,20-22H,1,7-12H2,2-4H3/b6-5+/t14?,15-,16+,17-,18+,19+/m1/s1
Standard InChI Key: CSJSXXYBSWIYKG-GJPMGGOLSA-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: 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: 308.46 | Molecular Weight (Monoisotopic): 308.2351 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: 3.28 |
| 1. Tran QTN,Tan DWS,Wong WSF,Chai CLL. (2020) From irreversible to reversible covalent inhibitors: Harnessing the andrographolide scaffold for anti-inflammatory action., 204 [PMID:32712435] [10.1016/j.ejmech.2020.112481] |
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