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ID: ALA3214139
Max Phase: Preclinical
Molecular Formula: C15H14N2O3S
Molecular Weight: 302.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1
Standard InChI: InChI=1S/C15H14N2O3S/c1-11-3-6-14(7-4-11)21-15-8-5-13(17(18)19)9-12(15)10-16-20-2/h3-10H,1-2H3/b16-10+
Standard InChI Key: CUQKXASGQGAZRR-MHWRWJLKSA-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 |
|---|
Properties
| Molecular Weight: 302.36 | Molecular Weight (Monoisotopic): 302.0725 | AlogP: 4.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.53 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
