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ID: ALA5207634
Chembl Id: CHEMBL5207634
PubChem CID: 168295907
Max Phase: Preclinical
Molecular Formula: C28H34N2O4
Molecular Weight: 462.59
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3c(c2)Cc2ccccc2-3)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C28H34N2O4/c1-4-22(5-2)34-26-15-21(28(32)33)14-25(27(26)30-17(3)31)29-16-18-10-11-24-20(12-18)13-19-8-6-7-9-23(19)24/h6-12,15,22,25-27,29H,4-5,13-14,16H2,1-3H3,(H,30,31)(H,32,33)/t25-,26+,27+/m0/s1
Standard InChI Key: MNTXCHSEGWLZKU-OYUWMTPXSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 462.59 | Molecular Weight (Monoisotopic): 462.2519 | AlogP: 4.21 | #Rotatable Bonds: 9 |
Polar Surface Area: 87.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.12 | CX Basic pKa: 8.80 | CX LogP: 1.88 | CX LogD: 1.87 |
Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: 0.43 |
1. Ju H, Murugan NA, Hou L, Li P, Guizzo L, Zhang Y, Bertagnin C, Kong X, Kang D, Jia R, Ma X, Du R, Poongavanam V, Loregian A, Huang B, Liu X, Zhan P.. (2021) Identification of C5-NH2 Modified Oseltamivir Derivatives as Novel Influenza Neuraminidase Inhibitors with Highly Improved Antiviral Activities and Favorable Druggability., 64 (24.0): [PMID:34735766] [10.1021/acs.jmedchem.1c01366] |
Source(1):