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N-(2,4-dichlorobenzyl)-5-hydroxy-6-oxo-2-(thiophen-2-yl)-1,6-dihydropyrimidine-4-carboxamide
ID: ALA5188915
Chembl Id: CHEMBL5188915
PubChem CID: 135601856
Max Phase: Preclinical
Molecular Formula: C16H11Cl2N3O3S
Molecular Weight: 396.25
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)c1nc(-c2cccs2)[nH]c(=O)c1O
Standard InChI: InChI=1S/C16H11Cl2N3O3S/c17-9-4-3-8(10(18)6-9)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)
Standard InChI Key: PCQVMTBXLHTCAT-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 396.25 | Molecular Weight (Monoisotopic): 394.9898 | AlogP: 3.44 | #Rotatable Bonds: 4 |
Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 6.76 | CX Basic pKa: ┄ | CX LogP: 2.99 | CX LogD: 2.22 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.76 |
References
1. 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] |