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ID: ALA4289108
Max Phase: Preclinical
Molecular Formula: C19H17N3O9S
Molecular Weight: 463.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C19H17N3O9S/c23-17(12-21-19(25)15-4-1-2-5-16(15)32(21,28)29)20-13-7-9-14(10-8-13)31-18(24)6-3-11-30-22(26)27/h1-2,4-5,7-10H,3,6,11-12H2,(H,20,23)
Standard InChI Key: KQEAMSGRPIHTFC-UHFFFAOYSA-N
Associated Targets(Human)
HepaRG 129 Activities
Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2E1 2174 Activities
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Cytochrome P450 2D6 33882 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 463.42 | Molecular Weight (Monoisotopic): 463.0686 | AlogP: 1.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 162.22 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.82 | CX Basic pKa: | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: -1.54 |
References
| 1. Das M, Bhattacharjee S, Fronczek FR, Bazan NG, Trudell ML.. (2018) Synthesis, hepatotoxic evaluation and antipyretic activity of nitrate ester analogs of the acetaminophen derivative SCP-1., 28 (23-24): [PMID:30327145] [10.1016/j.bmcl.2018.09.020] |
Source
Source(1):