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ID: ALA3143977
Max Phase: Preclinical
Molecular Formula: C9H11IN4O6
Molecular Weight: 398.11
Molecule Type: Small molecule
Associated Items:
ID: ALA3143977
Max Phase: Preclinical
Molecular Formula: C9H11IN4O6
Molecular Weight: 398.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(=O)n([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)cc1I
Standard InChI: InChI=1S/C9H11IN4O6/c10-4-2-13(9(16)12-8(4)11)7-1-5(20-14(17)18)6(3-15)19-7/h2,5-7,15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
Standard InChI Key: HRDXGNISVLWZCO-RRKCRQDMSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 398.11 | Molecular Weight (Monoisotopic): 397.9723 | AlogP: -0.71 | #Rotatable Bonds: 4 |
Polar Surface Area: 142.74 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.21 | CX LogD: -0.21 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.38 | Np Likeness Score: 0.34 |
1. Naimi E, Zhou A, Khalili P, Wiebe LI, Balzarini J, De Clercq E, Knaus EE.. (2003) Synthesis of 3'- and 5'-nitrooxy pyrimidine nucleoside nitrate esters: "nitric oxide donor" agents for evaluation as anticancer and antiviral agents., 46 (6): [PMID:12620076] [10.1021/jm020299r] |
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