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ID: ALA4761189
Max Phase: Preclinical
Molecular Formula: C42H48N2O7
Molecular Weight: 692.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)C(C)(C)C)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C42H48N2O7/c1-42(2,3)41(45)51-39-37(48-8)23-28-16-18-44(5)32-20-26-11-14-33(46-6)35(21-26)49-29-12-9-25(10-13-29)19-31-30-24-36(50-40(39)38(28)32)34(47-7)22-27(30)15-17-43(31)4/h9-14,21-24,31-32H,15-20H2,1-8H3/t31-,32-/m0/s1
Standard InChI Key: RUNCNLUFRKTRJW-ACHIHNKUSA-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: 692.85 | Molecular Weight (Monoisotopic): 692.3462 | AlogP: 8.11 | #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: 8.27 | CX LogP: 8.04 | CX LogD: 6.83 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.16 | Np Likeness Score: 1.42 |
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):