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ID: ALA4281970
Chembl Id: CHEMBL4281970
PubChem CID: 145981541
Max Phase: Preclinical
Molecular Formula: C22H32N2O5
Molecular Weight: 404.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(OC)c2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C22H32N2O5/c1-5-17(6-2)29-20-12-16(22(26)27)11-19(21(20)24-14(3)25)23-13-15-8-7-9-18(10-15)28-4/h7-10,12,17,19-21,23H,5-6,11,13H2,1-4H3,(H,24,25)(H,26,27)/t19-,20+,21+/m0/s1
Standard InChI Key: OKRQXKYGFNZTAL-PWRODBHTSA-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 |
Molecular Weight: 404.51 | Molecular Weight (Monoisotopic): 404.2311 | AlogP: 2.65 | #Rotatable Bonds: 10 |
Polar Surface Area: 96.89 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.92 | CX Basic pKa: 8.71 | CX LogP: -0.05 | CX LogD: -0.06 |
Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: 0.42 |
1. Zhang J, Murugan NA, Tian Y, Bertagnin C, Fang Z, Kang D, Kong X, Jia H, Sun Z, Jia R, Gao P, Poongavanam V, Loregian A, Xu W, Ma X, Ding X, Huang B, Zhan P, Liu X.. (2018) Structure-Based Optimization of N-Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant., 61 (22): [PMID:30365885] [10.1021/acs.jmedchem.8b01065] |
Source(1):