ID: ALA373760
Chembl Id: CHEMBL373760
PubChem CID: 135446331
Max Phase: Preclinical
Molecular Formula: C15H11N3O3S
Molecular Weight: 313.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)c1nc(-c2cccs2)nc(O)c1O
Standard InChI: InChI=1S/C15H11N3O3S/c19-12-11(14(20)16-9-5-2-1-3-6-9)17-13(18-15(12)21)10-7-4-8-22-10/h1-8,19H,(H,16,20)(H,17,18,21)
Standard InChI Key: RHSLCAQORGTADX-UHFFFAOYSA-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 |
|---|
| Molecular Weight: 313.34 | Molecular Weight (Monoisotopic): 313.0521 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.12 | CX Basic pKa: ┄ | CX LogP: 3.55 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.71 |
| 1. Pace P, Di Francesco ME, Gardelli C, Harper S, Muraglia E, Nizi E, Orvieto F, Petrocchi A, Poma M, Rowley M, Scarpelli R, Laufer R, Gonzalez Paz O, Monteagudo E, Bonelli F, Hazuda D, Stillmock KA, Summa V.. (2007) Dihydroxypyrimidine-4-carboxamides as novel potent and selective HIV integrase inhibitors., 50 (9): [PMID:17428043] [10.1021/jm070027u] |
| 2. Petrocchi A, Koch U, Matassa VG, Pacini B, Stillmock KA, Summa V.. (2007) From dihydroxypyrimidine carboxylic acids to carboxamide HIV-1 integrase inhibitors: SAR around the amide moiety., 17 (2): [PMID:17107799] [10.1016/j.bmcl.2006.10.054] |
| 3. de Melo EB, Ferreira MM.. (2009) Multivariate QSAR study of 4,5-dihydroxypyrimidine carboxamides as HIV-1 integrase inhibitors., 44 (9): [PMID:19327872] [10.1016/j.ejmech.2009.03.001] |
| 4. He T, Edwards TC, Xie J, Aihara H, Geraghty RJ, Wang Z.. (2022) 4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease., 65 (7.0): [PMID:35377638] [10.1021/acs.jmedchem.2c00203] |
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