ID: ALA439605
Chembl Id: CHEMBL439605
PubChem CID: 10708999
Max Phase: Preclinical
Molecular Formula: C13H17N3O3S
Molecular Weight: 295.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCCC2
Standard InChI: InChI=1S/C13H17N3O3S/c1-8-6-9-4-2-3-5-20(18,19)11(9)7-10(8)12(17)16-13(14)15/h6-7H,2-5H2,1H3,(H4,14,15,16,17)
Standard InChI Key: RXGJQSWBGPIADA-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: 295.36 | Molecular Weight (Monoisotopic): 295.0991 | AlogP: 0.52 | #Rotatable Bonds: 1 |
| Polar Surface Area: 115.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.50 | CX LogP: 0.59 | CX LogD: 0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.81 |
| 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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