ID: ALA66188
Max Phase: Preclinical
Molecular Formula: C18H12Br2N2O4
Molecular Weight: 480.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc2cc(Br)ccc2c(Br)c1O
Standard InChI: InChI=1S/C18H12Br2N2O4/c19-12-3-6-14-11(7-12)8-15(17(23)16(14)20)18(24)21-9-10-1-4-13(5-2-10)22(25)26/h1-8,23H,9H2,(H,21,24)
Standard InChI Key: DWILZSKHVNXPEV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 480.11 | Molecular Weight (Monoisotopic): 477.9164 | AlogP: 4.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.63 | CX Basic pKa: | CX LogP: 5.59 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.13 |
| 1. Vaillancourt VA, Cudahy MM, Staley SA, Brideau RJ, Conrad SJ, Knechtel ML, Oien NL, Wieber JL, Yagi Y, Wathen MW.. (2000) Naphthalene carboxamides as inhibitors of human cytomegalovirus DNA polymerase., 10 (18): [PMID:10999475] [10.1016/s0960-894x(00)00402-9] |
Source(1):
