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ID: ALA5268402
Max Phase: Preclinical
Molecular Formula: C42H52NO11P
Molecular Weight: 777.85
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(CCCC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
Standard InChI: InChI=1S/C42H52NO11P/c1-8-53-55(45,54-9-2)42(33-18-22-35(46-3)23-19-33)43-34-20-15-30(16-21-34)11-10-12-40(44)52-26-25-51-37-27-31(17-24-36(37)47-4)13-14-32-28-38(48-5)41(50-7)39(29-32)49-6/h13-24,27-29,42-43H,8-12,25-26H2,1-7H3/b14-13-
Standard InChI Key: NIYGCIKPYJZPQZ-YPKPFQOOSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
HT-29 (80576 Activities)
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A549 (127892 Activities)
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MGC-803 (6426 Activities)
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L02 (4864 Activities)
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MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)
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MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)
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MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 777.85 | Molecular Weight (Monoisotopic): 777.3278 | AlogP: 9.22 | #Rotatable Bonds: 23 |
| Polar Surface Area: 129.24 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 0.26 | CX LogP: 7.74 | CX LogD: 7.74 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.03 | Np Likeness Score: -0.24 |
References
| 1. Huang X, Chen Y, Zhong W, Liu Z, Zhang H, Zhang B, Wang H.. (2022) Novel combretastatin A-4 derivative containing aminophosphonates as dual inhibitors of tubulin and matrix metalloproteinases for lung cancer treatment., 244 [PMID:36252396] [10.1016/j.ejmech.2022.114817] |
Source
Source(1):