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SID49666626
ID: ALA1538987
Chembl Id: CHEMBL1538987
Cas Number: 860609-31-0
PubChem CID: 1472061
Max Phase: Preclinical
Molecular Formula: C18H19NO4S
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)c1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1
Standard InChI: InChI=1S/C18H19NO4S/c1-18(2,3)11-6-4-10(5-7-11)15-14(17(22)23)13(16(20)21)12-8-24-9-19(12)15/h4-7H,8-9H2,1-3H3,(H,20,21)(H,22,23)
Standard InChI Key: CRYSLRRSVRPYHV-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: 345.42 | Molecular Weight (Monoisotopic): 345.1035 | AlogP: 4.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.53 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.61 | CX Basic pKa: ┄ | CX LogP: 3.81 | CX LogD: -1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -0.53 |
References
| 1. PubChem BioAssay data set, |
