ID: ALA3288120
Max Phase: Preclinical
Molecular Formula: C17H22N2O5
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCn1c(CC(O)COCc2ccccc2)c(C)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C17H22N2O5/c1-12-15(19(11-23-2)17(22)18-16(12)21)8-14(20)10-24-9-13-6-4-3-5-7-13/h3-7,14,20H,8-11H2,1-2H3,(H,18,21,22)
Standard InChI Key: BSKUDYYTKMAJPM-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: 334.37 | Molecular Weight (Monoisotopic): 334.1529 | AlogP: 0.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.53 |
| 1. Gazivoda Kraljević T, Ilić N, Stepanić V, Sappe L, Petranović J, Kraljević Pavelić S, Raić-Malić S.. (2014) Synthesis and in vitro antiproliferative evaluation of novel N-alkylated 6-isobutyl- and propyl pyrimidine derivatives., 24 (13): [PMID:24835982] [10.1016/j.bmcl.2014.04.079] |
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