ID: ALA3143916
Chembl Id: CHEMBL3143916
PubChem CID: 11003867
Max Phase: Preclinical
Molecular Formula: C9H10IN3O7
Molecular Weight: 399.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[N+](=O)[O-])O2)cc1I
Standard InChI: InChI=1S/C9H10IN3O7/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(20-7)3-19-13(17)18/h2,5-7,14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Standard InChI Key: LZPOJLQMSHSLOQ-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: 399.10 | Molecular Weight (Monoisotopic): 398.9563 | AlogP: -1.00 | #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: 8.46 | CX Basic pKa: ┄ | CX LogP: 0.17 | CX LogD: 0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.38 | Np Likeness Score: 0.25 |
| 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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