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ID: ALA265415
Max Phase: Preclinical
Molecular Formula: C17H17IN2O9
Molecular Weight: 520.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(C#CI)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C17H17IN2O9/c1-8(21)26-7-12-13(27-9(2)22)14(28-10(3)23)16(29-12)20-6-11(4-5-18)15(24)19-17(20)25/h6,12-14,16H,7H2,1-3H3,(H,19,24,25)/t12-,13-,14+,16-/m1/s1
Standard InChI Key: RQNIOBNMJIKSAQ-HGTKMLMNSA-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 520.23 | Molecular Weight (Monoisotopic): 519.9979 | AlogP: -0.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 142.99 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.58 | CX Basic pKa: | CX LogP: 0.31 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.24 | Np Likeness Score: 0.83 |
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):