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ID: ALA4782057
Max Phase: Preclinical
Molecular Formula: C44H42Cl2N2O7
Molecular Weight: 781.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C44H42Cl2N2O7/c1-47-16-14-27-22-37(51-4)39-24-31(27)34(47)18-25-6-10-30(11-7-25)53-38-20-26(8-13-36(38)50-3)19-35-41-28(15-17-48(35)2)23-40(52-5)42(43(41)54-39)55-44(49)29-9-12-32(45)33(46)21-29/h6-13,20-24,34-35H,14-19H2,1-5H3/t34-,35-/m0/s1
Standard InChI Key: ACUPHFVNRCISHM-PXLJZGITSA-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: 781.73 | Molecular Weight (Monoisotopic): 780.2369 | AlogP: 9.68 | #Rotatable Bonds: 5 |
| 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: 9.51 | CX LogD: 8.29 |
| Aromatic Rings: 5 | Heavy Atoms: 55 | QED Weighted: 0.13 | Np Likeness Score: 1.09 |
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):