ID: ALA123859
Chembl Id: CHEMBL123859
PubChem CID: 10733810
Max Phase: Preclinical
Molecular Formula: C13H17N3O4S
Molecular Weight: 311.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)CO2
Standard InChI: InChI=1S/C13H17N3O4S/c1-7-4-9-10(5-8(7)11(17)16-12(14)15)21(18,19)13(2,3)6-20-9/h4-5H,6H2,1-3H3,(H4,14,15,16,17)
Standard InChI Key: QVGXWXSJTIFIFC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 311.36 | Molecular Weight (Monoisotopic): 311.0940 | AlogP: 0.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 124.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.43 | CX LogP: 0.33 | CX LogD: 0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -0.29 |
| 1. Baumgarth M, Beier N, Gericke R.. (1998) Bicyclic acylguanidine Na+/H+ antiporter inhibitors., 41 (19): [PMID:9733499] [10.1021/jm981031w] |
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