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SID24839542
ID: ALA1382828
Chembl Id: CHEMBL1382828
PubChem CID: 2496124
Max Phase: Preclinical
Molecular Formula: C18H14N2O3S2
Molecular Weight: 370.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CSc1ccc(/C=C(/Sc2nnc(-c3ccccc3)o2)C(=O)O)cc1
Standard InChI: InChI=1S/C18H14N2O3S2/c1-24-14-9-7-12(8-10-14)11-15(17(21)22)25-18-20-19-16(23-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22)/b15-11+
Standard InChI Key: IFHQFFIMNFPMBA-RVDMUPIBSA-N
Associated Targets(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: 370.45 | Molecular Weight (Monoisotopic): 370.0446 | AlogP: 4.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.22 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.66 | CX Basic pKa: ┄ | CX LogP: 4.21 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
