ID: ALA125283
Chembl Id: CHEMBL125283
PubChem CID: 44348240
Max Phase: Preclinical
Molecular Formula: C18H17N3O5S
Molecular Weight: 387.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC2(O)C(=O)c1ccccc1
Standard InChI: InChI=1S/C18H17N3O5S/c1-10-7-13-14(8-12(10)16(23)21-17(19)20)27(25,26)9-18(13,24)15(22)11-5-3-2-4-6-11/h2-8,24H,9H2,1H3,(H4,19,20,21,23)
Standard InChI Key: LWFDFBCEKYABBN-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 |
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| Molecular Weight: 387.42 | Molecular Weight (Monoisotopic): 387.0889 | AlogP: 0.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 152.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.96 | CX Basic pKa: 7.45 | CX LogP: 0.24 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -0.20 |
| 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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