| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761501
Max Phase: Preclinical
Molecular Formula: C19H22O6
Molecular Weight: 346.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)C1=C(C=C(O)C(=O)CC1)CO[C@@H]2C
Standard InChI: InChI=1S/C19H22O6/c1-10-13-8-16(22-2)18(23-3)19(24-4)17(13)12-5-6-14(20)15(21)7-11(12)9-25-10/h7-8,10,21H,5-6,9H2,1-4H3/t10-/m1/s1
Standard InChI Key: YTHQSGHKJQQWKT-SNVBAGLBSA-N
Associated Targets(Human)
BJAB 157 Activities
NALM-6 592 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 346.38 | Molecular Weight (Monoisotopic): 346.1416 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 1.87 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.90 | Np Likeness Score: 1.21 |
References
| 1. Gracheva IA,Shchegravina ES,Schmalz HG,Beletskaya IP,Fedorov AY. (2020) Colchicine Alkaloids and Synthetic Analogues: Current Progress and Perspectives., 63 (19.0): [PMID:32432867] [10.1021/acs.jmedchem.0c00222] |
Source
Source(1):