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ID: ALA4757729
Max Phase: Preclinical
Molecular Formula: C42H49N3O7
Molecular Weight: 707.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)Oc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@@H]3N(C)CC2
Standard InChI: InChI=1S/C42H49N3O7/c1-8-45(9-2)42(46)52-40-38(49-7)24-29-17-19-44(4)33-21-27-12-15-34(47-5)36(22-27)50-30-13-10-26(11-14-30)20-32-31-25-37(51-41(40)39(29)33)35(48-6)23-28(31)16-18-43(32)3/h10-15,22-25,32-33H,8-9,16-21H2,1-7H3/t32-,33-/m0/s1
Standard InChI Key: LCHZWLHERDDQSU-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: 707.87 | Molecular Weight (Monoisotopic): 707.3571 | AlogP: 7.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.17 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.26 | CX LogP: 7.07 | CX LogD: 5.86 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.20 | Np Likeness Score: 1.24 |
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):