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SID17401333
ID: ALA1588059
Chembl Id: CHEMBL1588059
PubChem CID: 1008368
Max Phase: Preclinical
Molecular Formula: C18H16N2O4S
Molecular Weight: 356.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)cc1
Standard InChI: InChI=1S/C18H16N2O4S/c1-22-12-5-3-11(4-6-12)17(21)20-14-10-16-15(23-7-8-24-16)9-13(14)19-18(20)25-2/h3-6,9-10H,7-8H2,1-2H3
Standard InChI Key: YOCIRYFPOPFRJV-UHFFFAOYSA-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: 356.40 | Molecular Weight (Monoisotopic): 356.0831 | AlogP: 3.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.95 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
