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SID14731419
ID: ALA1471422
Chembl Id: CHEMBL1471422
PubChem CID: 9550114
Max Phase: Preclinical
Molecular Formula: C17H18N4O6S
Molecular Weight: 406.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C17H18N4O6S/c1-12-6-8-15(9-7-12)28(25,26)20(2)11-16(22)27-19-17(18)13-4-3-5-14(10-13)21(23)24/h3-10H,11H2,1-2H3,(H2,18,19)
Standard InChI Key: LQMJDRDGHPWVOK-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 406.42 | Molecular Weight (Monoisotopic): 406.0947 | AlogP: 1.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 142.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.72 | CX LogP: 2.28 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.32 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
