ID: ALA4216819
Chembl Id: CHEMBL4216819
PubChem CID: 145974465
Max Phase: Preclinical
Molecular Formula: C20H22N4O3
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2noc(C(C)C)n2)ccc1Oc1ccnc(C(=O)N(C)C)c1
Standard InChI: InChI=1S/C20H22N4O3/c1-12(2)19-22-18(23-27-19)14-6-7-17(13(3)10-14)26-15-8-9-21-16(11-15)20(25)24(4)5/h6-12H,1-5H3
Standard InChI Key: YWKHQLXKKVVERI-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: 366.42 | Molecular Weight (Monoisotopic): 366.1692 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.98 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.61 |
| 1. Kim J, Shin JS, Ahn S, Han SB, Jung YS.. (2018) 3-Aryl-1,2,4-oxadiazole Derivatives Active Against Human Rhinovirus., 9 (7): [PMID:30034598] [10.1021/acsmedchemlett.8b00134] |
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