| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760588
Max Phase: Preclinical
Molecular Formula: C50H47N3O7S
Molecular Weight: 834.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)N3c4ccccc4Sc4ccccc43)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C50H47N3O7S/c1-51-22-20-32-27-41(56-4)43-29-35(32)38(51)24-30-14-17-34(18-15-30)58-42-26-31(16-19-40(42)55-3)25-39-47-33(21-23-52(39)2)28-44(57-5)48(49(47)59-43)60-50(54)53-36-10-6-8-12-45(36)61-46-13-9-7-11-37(46)53/h6-19,26-29,38-39H,20-25H2,1-5H3/t38-,39-/m0/s1
Standard InChI Key: NTEXWXWSRZBDBN-YDAXCOIMSA-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: 834.01 | Molecular Weight (Monoisotopic): 833.3135 | AlogP: 10.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.17 | 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: 8.26 | CX LogP: 9.89 | CX LogD: 8.68 |
| Aromatic Rings: 6 | Heavy Atoms: 61 | QED Weighted: 0.17 | Np Likeness Score: 1.00 |
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):