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SID22412212
ID: ALA3191598
Chembl Id: CHEMBL3191598
PubChem CID: 9618155
Max Phase: Preclinical
Molecular Formula: C17H12N4O4S
Molecular Weight: 368.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H12N4O4S/c22-17(12-4-3-5-13(10-12)21(23)24)20-19-11-14-7-8-16(25-14)26-15-6-1-2-9-18-15/h1-11H,(H,20,22)/b19-11+
Standard InChI Key: UHPDBDJDMSQTHE-YBFXNURJSA-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: 368.37 | Molecular Weight (Monoisotopic): 368.0579 | AlogP: 3.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.44 | CX Basic pKa: 2.04 | CX LogP: 3.62 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -2.20 |
References
| 1. PubChem BioAssay data set, |
| 2. (2012) Inhibitors of eya2, |
