ID: ALA440033
Chembl Id: CHEMBL440033
Cas Number: 292144-10-6
PubChem CID: 503580
Max Phase: Preclinical
Molecular Formula: C21H22ClN3O3S
Molecular Weight: 431.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)sc21
Standard InChI: InChI=1S/C21H22ClN3O3S/c1-24-13-18(20(27)23-11-14-2-4-15(22)5-3-14)19(26)17-10-16(29-21(17)24)12-25-6-8-28-9-7-25/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,27)
Standard InChI Key: WRWZKICFIPWGNY-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: 431.95 | Molecular Weight (Monoisotopic): 431.1070 | AlogP: 3.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.15 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.84 |
| 1. Schnute ME, Cudahy MM, Brideau RJ, Homa FL, Hopkins TA, Knechtel ML, Oien NL, Pitts TW, Poorman RA, Wathen MW, Wieber JL.. (2005) 4-Oxo-4,7-dihydrothieno[2,3-b]pyridines as non-nucleoside inhibitors of human cytomegalovirus and related herpesvirus polymerases., 48 (18): [PMID:16134946] [10.1021/jm050162b] |
| 2. Srinivas Kandadai A, Bai B, Rahim M, Lin F, Gu Z, Qi X, Zhang X, Dong H, Chen Y, Shen J, Nieman JA.. (2023) Inhibition of the hERG potassium ion channel by different non-nucleoside human cytomegalovirus polymerase antiviral inhibitor series and the exploration of variations on a pyrroloquinoline core to reduce cardiotoxicity potential., 85 [PMID:37037115] [10.1016/j.bmc.2023.117276] |
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