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SID49680820
ID: ALA1613026
Chembl Id: CHEMBL1613026
PubChem CID: 6236106
Max Phase: Preclinical
Molecular Formula: C16H12N2O4S
Molecular Weight: 328.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(O)c3)nc(O)c12
Standard InChI: InChI=1S/C16H12N2O4S/c1-8-12-14(20)17-11(18-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(19)7-9/h2-7,19H,1H3,(H,21,22)(H,17,18,20)/b6-5+
Standard InChI Key: OBSDHHKDABFCEI-AATRIKPKSA-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: 328.35 | Molecular Weight (Monoisotopic): 328.0518 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.54 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.15 | CX Basic pKa: ┄ | CX LogP: 4.68 | CX LogD: 1.16 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.82 |
References
| 1. PubChem BioAssay data set, |
