ID: ALA4228846
Chembl Id: CHEMBL4228846
PubChem CID: 124089453
Max Phase: Preclinical
Molecular Formula: C14H15BrN2OS
Molecular Weight: 339.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@@H]1CCCNC1)c1cc2cccc(Br)c2s1
Standard InChI: InChI=1S/C14H15BrN2OS/c15-11-5-1-3-9-7-12(19-13(9)11)14(18)17-10-4-2-6-16-8-10/h1,3,5,7,10,16H,2,4,6,8H2,(H,17,18)/t10-/m1/s1
Standard InChI Key: LRYYPTVUWGMZQB-SNVBAGLBSA-N
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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: 339.26 | Molecular Weight (Monoisotopic): 338.0088 | AlogP: 3.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.52 | CX LogP: 2.93 | CX LogD: 0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.23 |
| 1. Sparling BA, DiMauro EF.. (2017) Progress in the discovery of small molecule modulators of the Cys-loop superfamily receptors., 27 (15): [PMID:28606760] [10.1016/j.bmcl.2017.04.073] |
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