| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4765034
Max Phase: Preclinical
Molecular Formula: C41H59N3O7
Molecular Weight: 705.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCc1cn([C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1
Standard InChI: InChI=1S/C41H59N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(46)51-29-31-28-44(43-42-31)34-24-22-30-26-37(48-3)40(49-4)41(50-5)39(30)32-23-25-36(47-2)35(45)27-33(32)34/h23,25-28,34H,6-22,24,29H2,1-5H3/t34-/m0/s1
Standard InChI Key: WIWMJSBAYBIKAJ-UMSFTDKQSA-N
Associated Targets(Human)
BJAB 157 Activities
HBL-100 746 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HaCaT 4069 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Jurkat 10389 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: 705.94 | Molecular Weight (Monoisotopic): 705.4353 | AlogP: 9.18 | #Rotatable Bonds: 23 |
| 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: 9.41 | CX LogD: 9.41 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.07 | Np Likeness Score: 0.16 |
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):