ID: ALA4206930
Chembl Id: CHEMBL4206930
PubChem CID: 138549836
Max Phase: Preclinical
Molecular Formula: C21H24N4O3
Molecular Weight: 380.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2noc(C(C)C)n2)cc(C)c1Oc1ccnc(C(=O)N(C)C)c1
Standard InChI: InChI=1S/C21H24N4O3/c1-12(2)20-23-19(24-28-20)15-9-13(3)18(14(4)10-15)27-16-7-8-22-17(11-16)21(26)25(5)6/h7-12H,1-6H3
Standard InChI Key: ULUBBWPIEFNZNN-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: 380.45 | Molecular Weight (Monoisotopic): 380.1848 | AlogP: 4.37 | #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: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.37 |
| 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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