| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762134
Max Phase: Preclinical
Molecular Formula: C42H47N3O8
Molecular Weight: 721.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)N3CCCOC3)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C42H47N3O8/c1-43-16-13-28-22-35(48-4)37-24-31(28)32(43)19-26-7-10-30(11-8-26)51-36-21-27(9-12-34(36)47-3)20-33-39-29(14-17-44(33)2)23-38(49-5)40(41(39)52-37)53-42(46)45-15-6-18-50-25-45/h7-12,21-24,32-33H,6,13-20,25H2,1-5H3/t32-,33-/m0/s1
Standard InChI Key: FJGZOFHUFWJKCD-LQJZCPKCSA-N
Associated Targets(Human)
HEL 6614 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 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: 721.85 | Molecular Weight (Monoisotopic): 721.3363 | AlogP: 7.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.40 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 8.26 | CX LogP: 6.31 | CX LogD: 5.10 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.21 | Np Likeness Score: 1.22 |
References
| 1. Yang J,Hu S,Wang C,Song J,Chen C,Fan Y,Ben-David Y,Pan W. (2020) Fangchinoline derivatives induce cell cycle arrest and apoptosis in human leukemia cell lines via suppression of the PI3K/AKT and MAPK signaling pathway., 186 [PMID:31784186] [10.1016/j.ejmech.2019.111898] |
Source
Source(1):