ID: ALA2261386
Chembl Id: CHEMBL2261386
PubChem CID: 17757703
Max Phase: Preclinical
Molecular Formula: C26H28N2O4
Molecular Weight: 432.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(CCOc2ccc(C3=NOC(Cc4ccc(O)c(OC)c4)C3)cc2)nc1
Standard InChI: InChI=1S/C26H28N2O4/c1-3-18-4-8-21(27-17-18)12-13-31-22-9-6-20(7-10-22)24-16-23(32-28-24)14-19-5-11-25(29)26(15-19)30-2/h4-11,15,17,23,29H,3,12-14,16H2,1-2H3
Standard InChI Key: PUAKBNMJHNOZSE-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: 432.52 | Molecular Weight (Monoisotopic): 432.2049 | AlogP: 4.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.16 | CX Basic pKa: 5.64 | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.34 |
| 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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