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ID: ALA388999
Max Phase: Preclinical
Molecular Formula: C11H11IN2O5
Molecular Weight: 378.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CI
Standard InChI: InChI=1S/C11H11IN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,3,5H2,(H,13,17,18)/t7-,8+,9+/m0/s1
Standard InChI Key: VYTNCNUXXROEBU-DJLDLDEBSA-N
Associated Targets(Human)
E6SM 1586 Activities
HEL 6614 Activities
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OST 42 Activities
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Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Vaccinia virus 4609 Activities
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Human betaherpesvirus 5 5122 Activities
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Human alphaherpesvirus 3 4092 Activities
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FM3A 1296 Activities
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Vesicular stomatitis virus 4460 Activities
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Coxsackievirus B4 2249 Activities
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Respiratory syncytial virus 3434 Activities
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Human respirovirus 3 1674 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Sindbis virus 1599 Activities
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Punta Toro virus 1491 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 378.12 | Molecular Weight (Monoisotopic): 377.9713 | AlogP: -1.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: 0.76 |
References
| 1. Cristofoli WA, Wiebe LI, De Clercq E, Andrei G, Snoeck R, Balzarini J, Knaus EE.. (2007) 5-alkynyl analogs of arabinouridine and 2'-deoxyuridine: cytostatic activity against herpes simplex virus and varicella-zoster thymidine kinase gene-transfected cells., 50 (12): [PMID:17518459] [10.1021/jm0701472] |
Source
Source(1):