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SID7976803
ID: ALA1444904
Chembl Id: CHEMBL1444904
Cas Number: 296772-87-7
PubChem CID: 1274397
Max Phase: Preclinical
Molecular Formula: C19H16N2O4S
Molecular Weight: 368.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C19H16N2O4S/c22-19(23)16-11-9-15(10-12-16)14-21(18-8-4-5-13-20-18)26(24,25)17-6-2-1-3-7-17/h1-13H,14H2,(H,22,23)
Standard InChI Key: GRUBUFLJTCRPCA-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: 368.41 | Molecular Weight (Monoisotopic): 368.0831 | AlogP: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.57 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.07 | CX Basic pKa: 0.22 | CX LogP: 3.44 | CX LogD: 0.32 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
