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ID: ALA4281901
Max Phase: Preclinical
Molecular Formula: C18H15N3O9S
Molecular Weight: 449.40
Molecule Type: Small molecule
Associated Items:
ID: ALA4281901
Max Phase: Preclinical
Molecular Formula: C18H15N3O9S
Molecular Weight: 449.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(OC(=O)CCO[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C18H15N3O9S/c22-16(11-20-18(24)14-3-1-2-4-15(14)31(20,27)28)19-12-5-7-13(8-6-12)30-17(23)9-10-29-21(25)26/h1-8H,9-11H2,(H,19,22)
Standard InChI Key: ARUZCDMXRQVPMH-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: 449.40 | Molecular Weight (Monoisotopic): 449.0529 | AlogP: 0.97 | #Rotatable Bonds: 8 |
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: 1.31 | CX LogD: 1.31 |
Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -1.60 |
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] |
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