| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745828
Max Phase: Preclinical
Molecular Formula: C35H47N3O7
Molecular Weight: 621.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=O)OCc1cn([C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1
Standard InChI: InChI=1S/C35H47N3O7/c1-6-7-8-9-10-11-12-13-14-15-32(40)45-23-25-22-38(37-36-25)28-18-16-24-20-31(42-3)34(43-4)35(44-5)33(24)26-17-19-30(41-2)29(39)21-27(26)28/h17,19-22,28H,6-16,18,23H2,1-5H3/t28-/m0/s1
Standard InChI Key: OUJVFVGMVFNZGP-NDEPHWFRSA-N
Associated Targets(Human)
BJAB 157 Activities
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: 621.77 | Molecular Weight (Monoisotopic): 621.3414 | AlogP: 6.84 | #Rotatable Bonds: 17 |
| Polar Surface Area: 111.00 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.75 | CX LogD: 6.75 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: 0.18 |
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):