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ID: ALA4746202
Max Phase: Preclinical
Molecular Formula: C43H50N2O7
Molecular Weight: 706.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)Oc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@@H]3N(C)CC2
Standard InChI: InChI=1S/C43H50N2O7/c1-7-8-9-10-40(46)52-42-39(49-6)25-30-18-20-45(3)34-22-28-13-16-35(47-4)37(23-28)50-31-14-11-27(12-15-31)21-33-32-26-38(51-43(42)41(30)34)36(48-5)24-29(32)17-19-44(33)2/h11-16,23-26,33-34H,7-10,17-22H2,1-6H3/t33-,34-/m0/s1
Standard InChI Key: ZWCIDFFNOBPLDM-HEVIKAOCSA-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: 706.88 | Molecular Weight (Monoisotopic): 706.3618 | AlogP: 8.64 | #Rotatable Bonds: 8 |
| 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: 8.28 | CX LogD: 7.06 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.10 | Np Likeness Score: 1.47 |
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):