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ID: ALA4538303
Max Phase: Preclinical
Molecular Formula: C29H25N3O5
Molecular Weight: 495.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C29H25N3O5/c1-34-24-14-12-23(13-15-24)25-18-32(31-30-25)17-16-26-27(35-19-21-8-4-2-5-9-21)28(29(33)37-26)36-20-22-10-6-3-7-11-22/h2-16,18H,17,19-20H2,1H3/b26-16-
Standard InChI Key: XYGIFCBHPVHOTE-QQXSKIMKSA-N
Associated Targets(Human)
HFF 3142 Activities
SW-620 52400 Activities
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MCF7 126967 Activities
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HepG2 196354 Activities
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HeLa 62764 Activities
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HCT-116 91556 Activities
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CFPAC-1 421 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Sindbis virus 1599 Activities
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Reovirus sp. 323 Activities
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Coxsackievirus B4 2249 Activities
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Human coronavirus 229E 235 Activities
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Human adenovirus 2 239 Activities
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Vaccinia virus 4609 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Influenza B virus 2113 Activities
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Influenza A virus H3N2 588 Activities
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Influenza A virus 11224 Activities
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Human alphaherpesvirus 3 4092 Activities
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Cytomegalovirus 1023 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
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Properties
| Molecular Weight: 495.54 | Molecular Weight (Monoisotopic): 495.1794 | AlogP: 5.04 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -0.42 |
References
| 1. Macan AM, Harej A, Cazin I, Klobučar M, Stepanić V, Pavelić K, Pavelić SK, Schols D, Snoeck R, Andrei G, Raić-Malić S.. (2019) Antitumor and antiviral activities of 4-substituted 1,2,3-triazolyl-2,3-dibenzyl-L-ascorbic acid derivatives., 184 [PMID:31586832] [10.1016/j.ejmech.2019.111739] |
Source
Source(1):