ID: ALA342972
Chembl Id: CHEMBL342972
PubChem CID: 44362324
Max Phase: Preclinical
Molecular Formula: C7H10BrN3O3
Molecular Weight: 264.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCOCn1cc(Br)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C7H10BrN3O3/c8-5-3-11(4-14-2-1-9)7(13)10-6(5)12/h3H,1-2,4,9H2,(H,10,12,13)
Standard InChI Key: VBRVJGZDILHWNE-UHFFFAOYSA-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: 264.08 | Molecular Weight (Monoisotopic): 262.9906 | AlogP: -0.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.11 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.40 | CX Basic pKa: 9.49 | CX LogP: -1.71 | CX LogD: -2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: -0.64 |
| 1. Kelley JL, Krochmal MP, Schaeffer HJ.. (1981) Pyrimidine acyclic nucleosides. 5-Substituted 1-[(2-aminoethoxy)methyl]uracils as candidate antivirals., 24 (4): [PMID:6267283] [10.1021/jm00136a020] |
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