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ID: ALA4796054
Max Phase: Preclinical
Molecular Formula: C48H58N2O7
Molecular Weight: 775.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCCCCCCCC(=O)Oc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@@H]3N(C)CC2
Standard InChI: InChI=1S/C48H58N2O7/c1-7-8-9-10-11-12-13-14-15-45(51)57-47-44(54-6)30-35-23-25-50(3)39-27-33-18-21-40(52-4)42(28-33)55-36-19-16-32(17-20-36)26-38-37-31-43(56-48(47)46(35)39)41(53-5)29-34(37)22-24-49(38)2/h7,16-21,28-31,38-39H,1,8-15,22-27H2,2-6H3/t38-,39-/m0/s1
Standard InChI Key: PVWJWWKROGQNBQ-YDAXCOIMSA-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: 775.00 | Molecular Weight (Monoisotopic): 774.4244 | AlogP: 10.37 | #Rotatable Bonds: 13 |
| 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: 10.20 | CX LogD: 8.98 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.06 | 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):