ID: ALA4741272
PubChem CID: 162646668
Max Phase: Preclinical
Molecular Formula: C44H41Cl3N2O7
Molecular Weight: 816.18
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3c(Cl)cc(Cl)cc3Cl)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C44H41Cl3N2O7/c1-48-14-12-26-19-36(52-4)38-23-30(26)33(48)16-24-6-9-29(10-7-24)54-37-18-25(8-11-35(37)51-3)17-34-40-27(13-15-49(34)2)20-39(53-5)42(43(40)55-38)56-44(50)41-31(46)21-28(45)22-32(41)47/h6-11,18-23,33-34H,12-17H2,1-5H3/t33-,34-/m0/s1
Standard InChI Key: CUOKZMKNOKPPFP-HEVIKAOCSA-N
Molfile:
RDKit 2D
58 65 0 0 0 0 0 0 0 0999 V2000
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29.1516 -10.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2827 -12.2331 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
28.4408 -10.0327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31.2742 -10.0167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 816.18 | Molecular Weight (Monoisotopic): 814.1979 | AlogP: 10.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.93 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.26 | CX LogP: 10.11 | CX LogD: 8.90 |
| Aromatic Rings: 5 | Heavy Atoms: 56 | QED Weighted: 0.13 | Np Likeness Score: 1.16 |
| 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(1):