ID: ALA341296
Chembl Id: CHEMBL341296
PubChem CID: 10494226
Max Phase: Preclinical
Molecular Formula: C12H15N3O4S
Molecular Weight: 297.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCCO2
Standard InChI: InChI=1S/C12H15N3O4S/c1-7-5-9-10(20(17,18)4-2-3-19-9)6-8(7)11(16)15-12(13)14/h5-6H,2-4H2,1H3,(H4,13,14,15,16)
Standard InChI Key: WBVXMKGCKDCIQJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 297.34 | Molecular Weight (Monoisotopic): 297.0783 | AlogP: -0.04 | #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: 7.45 | CX LogP: -0.61 | CX LogD: -0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -0.80 |
| 1. Baumgarth M, Beier N, Gericke R.. (1998) Bicyclic acylguanidine Na+/H+ antiporter inhibitors., 41 (19): [PMID:9733499] [10.1021/jm981031w] |
Source(1):
