ID: ALA403414
Chembl Id: CHEMBL403414
PubChem CID: 10273848
Max Phase: Preclinical
Molecular Formula: C20H23F2N3O3S
Molecular Weight: 423.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(S(C)(=O)=O)CC1
Standard InChI: InChI=1S/C20H23F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,23,26)
Standard InChI Key: KGQIQERWVKNENW-UHFFFAOYSA-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: 423.49 | Molecular Weight (Monoisotopic): 423.1428 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.35 | CX Basic pKa: ┄ | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.82 | Np Likeness Score: -1.84 |
| 1. Li G, Stamford AW, Huang Y, Cheng KC, Cook J, Farley C, Gao J, Ghibaudi L, Greenlee WJ, Guzzi M, van Heek M, Hwa JJ, Kelly J, Mullins D, Parker EM, Wainhaus S, Zhang X.. (2008) Discovery of novel orally active ureido NPY Y5 receptor antagonists., 18 (3): [PMID:18160282] [10.1016/j.bmcl.2007.11.132] |
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