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ID: ALA4781862
Max Phase: Preclinical
Molecular Formula: C39H39Cl3N2O7
Molecular Weight: 754.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)C(Cl)(Cl)Cl)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C39H39Cl3N2O7/c1-43-14-12-24-19-31(47-4)33-21-27(24)28(43)16-22-6-9-26(10-7-22)49-32-18-23(8-11-30(32)46-3)17-29-35-25(13-15-44(29)2)20-34(48-5)36(37(35)50-33)51-38(45)39(40,41)42/h6-11,18-21,28-29H,12-17H2,1-5H3/t28-,29-/m0/s1
Standard InChI Key: KVCFKNXUDJYNDF-VMPREFPWSA-N
Associated Targets(Human)
HEL 6614 Activities
K562 73714 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 754.11 | Molecular Weight (Monoisotopic): 752.1823 | AlogP: 8.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.93 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.26 | CX LogP: 8.00 | CX LogD: 6.79 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.12 | Np Likeness Score: 1.41 |
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):