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ID: ALA4582139
Max Phase: Preclinical
Molecular Formula: C25H25N3O5
Molecular Weight: 447.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1O[C@H]([C@@H](O)Cn2cc(C3CC3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
Standard InChI: InChI=1S/C25H25N3O5/c29-21(14-28-13-20(26-27-28)19-11-12-19)22-23(31-15-17-7-3-1-4-8-17)24(25(30)33-22)32-16-18-9-5-2-6-10-18/h1-10,13,19,21-22,29H,11-12,14-16H2/t21-,22+/m0/s1
Standard InChI Key: PKOPBCSRRGMZRR-FCHUYYIVSA-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: 447.49 | Molecular Weight (Monoisotopic): 447.1794 | AlogP: 3.09 | #Rotatable Bonds: 10 |
| Polar Surface Area: 95.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: 0.50 | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -0.08 |
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):