Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2040554
Max Phase: Preclinical
Molecular Formula: C23H30ClNO4
Molecular Weight: 419.95
Molecule Type: Small molecule
Associated Items:
ID: ALA2040554
Max Phase: Preclinical
Molecular Formula: C23H30ClNO4
Molecular Weight: 419.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
Standard InChI: InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,14,18,26H,1-5,10-13,15-16H2,(H,28,29)/b20-14-
Standard InChI Key: XWMHHMXKNMXGDP-ZHZULCJRSA-N
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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: 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: 419.95 | Molecular Weight (Monoisotopic): 419.1863 | AlogP: 4.64 | #Rotatable Bonds: 7 |
Polar Surface Area: 77.84 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.51 | CX Basic pKa: 9.43 | CX LogP: 2.38 | CX LogD: 2.37 |
Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -0.13 |
1. Baughman BM, Jake Slavish P, DuBois RM, Boyd VA, White SW, Webb TR.. (2012) Identification of influenza endonuclease inhibitors using a novel fluorescence polarization assay., 7 (3): [PMID:22211528] [10.1021/cb200439z] |
2. Hastings JC, Selnick H, Wolanski B, Tomassini JE.. (1996) Anti-influenza virus activities of 4-substituted 2,4-dioxobutanoic acid inhibitors., 40 (5): [PMID:8723491] [10.1128/aac.40.5.1304] |
3. Tomassini J, Selnick H, Davies ME, Armstrong ME, Baldwin J, Bourgeois M, Hastings J, Hazuda D, Lewis J, McClements W.. (1994) Inhibition of cap (m7GpppXm)-dependent endonuclease of influenza virus by 4-substituted 2,4-dioxobutanoic acid compounds., 38 (12): [PMID:7695269] [10.1128/aac.38.12.2827] |
4. Yan Z, Zhang L, Fu H, Wang Z, Lin J.. (2014) Design of the influenza virus inhibitors targeting the PA endonuclease using 3D-QSAR modeling, side-chain hopping, and docking., 24 (2): [PMID:24365156] [10.1016/j.bmcl.2013.12.026] |
5. Ju H, Zhang J, Huang B, Kang D, Huang B, Liu X, Zhan P.. (2017) Inhibitors of Influenza Virus Polymerase Acidic (PA) Endonuclease: Contemporary Developments and Perspectives., 60 (9): [PMID:28118010] [10.1021/acs.jmedchem.6b01227] |
6. Subbaiah MAM, Meanwell NA.. (2021) Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design., 64 (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215] |
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