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ID: ALA4591238
Chembl Id: CHEMBL4591238
PubChem CID: 155568552
Max Phase: Preclinical
Molecular Formula: C24H32ClFN6O3
Molecular Weight: 507.01
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(F)cc3Cl)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C24H32ClFN6O3/c1-4-19(5-2)35-22-9-16(8-21(27)23(22)29-14(3)33)24(34)28-11-18-13-32(31-30-18)12-15-6-7-17(26)10-20(15)25/h6-7,9-10,13,19,21-23H,4-5,8,11-12,27H2,1-3H3,(H,28,34)(H,29,33)/t21-,22+,23+/m0/s1
Standard InChI Key: MJWQFGIMIBRDHA-YTFSRNRJSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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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Molecular Weight: 507.01 | Molecular Weight (Monoisotopic): 506.2208 | AlogP: 2.47 | #Rotatable Bonds: 10 |
Polar Surface Area: 124.16 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.58 | CX Basic pKa: 9.11 | CX LogP: 2.17 | CX LogD: 0.47 |
Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -0.92 |
1. Ju H, Xiu S, Ding X, Shang M, Jia R, Huang B, Zhan P, Liu X.. (2020) Discovery of novel 1,2,3-triazole oseltamivir derivatives as potent influenza neuraminidase inhibitors targeting the 430-cavity., 187 [PMID:31835169] [10.1016/j.ejmech.2019.111940] |
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