ID: ALA125951
Chembl Id: CHEMBL125951
PubChem CID: 10588957
Max Phase: Preclinical
Molecular Formula: C11H14N4O3S
Molecular Weight: 282.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC2N
Standard InChI: InChI=1S/C11H14N4O3S/c1-5-2-7-8(12)4-19(17,18)9(7)3-6(5)10(16)15-11(13)14/h2-3,8H,4,12H2,1H3,(H4,13,14,15,16)
Standard InChI Key: GMGPJULRJBAGAT-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: 282.32 | Molecular Weight (Monoisotopic): 282.0787 | AlogP: -0.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 141.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.70 | CX LogP: -1.33 | CX LogD: -1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: -0.54 |
| 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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