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ID: ALA3190105
Max Phase: Preclinical
Molecular Formula: C16H14N4OS
Molecular Weight: 310.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N/N=C/c2c[nH]nc2-c2ccccc2)cs1
Standard InChI: InChI=1S/C16H14N4OS/c1-11-7-13(10-22-11)16(21)20-18-9-14-8-17-19-15(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19)(H,20,21)/b18-9+
Standard InChI Key: UOTDGIYRXCMGMG-GIJQJNRQSA-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: 310.38 | Molecular Weight (Monoisotopic): 310.0888 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: 2.21 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -2.29 |
References
| 1. PubChem BioAssay data set, |
