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SID26726875
ID: ALA1562575
Chembl Id: CHEMBL1562575
PubChem CID: 2815175
Max Phase: Preclinical
Molecular Formula: C18H15NO6S
Molecular Weight: 373.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCCCO2
Standard InChI: InChI=1S/C18H15NO6S/c20-14(12-6-7-15-16(10-12)25-9-3-8-24-15)11-19-18(21)13-4-1-2-5-17(13)26(19,22)23/h1-2,4-7,10H,3,8-9,11H2
Standard InChI Key: CJGJEVXIKXIDEQ-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: 373.39 | Molecular Weight (Monoisotopic): 373.0620 | AlogP: 1.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.79 | CX Basic pKa: ┄ | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
