ID: ALA12541
Max Phase: Preclinical
Molecular Formula: C18H19BrClN3O4S2
Molecular Weight: 520.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1Br
Standard InChI: InChI=1S/C18H19BrClN3O4S2/c1-21-18(28)23-29(25,26)16-9-11(3-5-14(16)19)7-8-22-17(24)13-10-12(20)4-6-15(13)27-2/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)(H2,21,23,28)
Standard InChI Key: ZNEHREIXAZPVNE-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 520.86 | Molecular Weight (Monoisotopic): 518.9689 | AlogP: 3.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.22 | CX Basic pKa: 1.38 | CX LogP: 3.75 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -1.33 |
| 1. Englert HC, Gerlach U, Goegelein H, Hartung J, Heitsch H, Mania D, Scheidler S.. (2001) Cardioselective K(ATP) channel blockers derived from a new series of m-anisamidoethylbenzenesulfonylthioureas., 44 (7): [PMID:11297455] [10.1021/jm000985v] |
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