ID: ALA2261387
Chembl Id: CHEMBL2261387
PubChem CID: 76308463
Max Phase: Preclinical
Molecular Formula: C21H24N2O4
Molecular Weight: 368.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1CC(c2ccc(OCCc3ccc(CC)cn3)cc2)=NO1
Standard InChI: InChI=1S/C21H24N2O4/c1-3-15-5-8-17(22-14-15)11-12-26-18-9-6-16(7-10-18)19-13-20(27-23-19)21(24)25-4-2/h5-10,14,20H,3-4,11-13H2,1-2H3
Standard InChI Key: USRDFVHLJMECJO-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: 368.43 | Molecular Weight (Monoisotopic): 368.1736 | AlogP: 3.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.64 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.00 |
| 1. Gaonkar S, Rai KL, Prabhuswamy B. (2006) Synthesis of novel 3-[5-ethyl-2-(2-phenoxy-ethyl)-pyridin]-5-substituted isoxazoline libraries via 1,3-dipolar cycloaddition and evaluation of antimicrobial activities, 15 (7): [10.1007/s00044-006-0015-z] |
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