ID: ALA3143965
Chembl Id: CHEMBL3143965
PubChem CID: 90663675
Max Phase: Preclinical
Molecular Formula: C9H11N3O7
Molecular Weight: 273.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[N+](=O)[O-])O2)c(=O)[nH]1
Standard InChI: InChI=1S/C9H11N3O7/c13-5-3-8(19-6(5)4-18-12(16)17)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
Standard InChI Key: HQTMNPXHOPBULO-SHYZEUOFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 273.20 | Molecular Weight (Monoisotopic): 273.0597 | AlogP: -1.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.69 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.71 | CX Basic pKa: ┄ | CX LogP: -0.82 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: 0.50 |
| 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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