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ID: ALA3622460
Max Phase: Preclinical
Molecular Formula: C22H22N4O6
Molecular Weight: 438.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCNC(=O)c1cc2cc(O)c(O)cc2[nH]1)c1cc2cc(O)c(O)cc2[nH]1
Standard InChI: InChI=1S/C22H22N4O6/c27-17-7-11-5-15(25-13(11)9-19(17)29)21(31)23-3-1-2-4-24-22(32)16-6-12-8-18(28)20(30)10-14(12)26-16/h5-10,25-30H,1-4H2,(H,23,31)(H,24,32)
Standard InChI Key: TYRJRBAMVHMUTQ-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Polymerase acidic protein 35 Activities
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Influenza A virus 11224 Activities
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MDCK 10148 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.44 | Molecular Weight (Monoisotopic): 438.1539 | AlogP: 2.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 170.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.39 | CX Basic pKa: | CX LogP: 1.32 | CX LogD: 1.28 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.16 | Np Likeness Score: -0.22 |
References
| 1. Pala N, Stevaert A, Dallocchio R, Dessì A, Rogolino D, Carcelli M, Sanna V, Sechi M, Naesens L.. (2015) Virtual Screening and Biological Validation of Novel Influenza Virus PA Endonuclease Inhibitors., 6 (8): [PMID:26288686] [10.1021/acsmedchemlett.5b00109] |
Source
Source(1):