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ID: ALA4765082
Max Phase: Preclinical
Molecular Formula: C42H46N2O7
Molecular Weight: 690.84
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/C42H46N2O7/c1-25(2)18-39(45)51-41-38(48-7)23-29-15-17-44(4)33-20-27-10-13-34(46-5)36(21-27)49-30-11-8-26(9-12-30)19-32-31-24-37(50-42(41)40(29)33)35(47-6)22-28(31)14-16-43(32)3/h8-13,18,21-24,32-33H,14-17,19-20H2,1-7H3/t32-,33-/m0/s1
Standard InChI Key: JNFJKNULTFIFJV-LQJZCPKCSA-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: 690.84 | Molecular Weight (Monoisotopic): 690.3305 | AlogP: 8.03 | #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: 8.27 | CX LogP: 7.86 | CX LogD: 6.65 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.12 | Np Likeness Score: 1.61 |
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):