| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4855358
Max Phase: Preclinical
Molecular Formula: C23H21F4N5O
Molecular Weight: 459.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
Standard InChI: InChI=1S/C23H21F4N5O/c24-14-3-4-15-18(11-14)32(21(33)22(15)7-8-22)12-19-30-16-10-13(20(28)29)2-5-17(16)31(19)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12H2,(H3,28,29)
Standard InChI Key: IUNZGXGVPQEGFJ-UHFFFAOYSA-N
Associated Targets(Human)
HEp-2 3859 Activities
Associated Targets(non-human)
Fusion glycoprotein F0 67 Activities
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Human orthopneumovirus 392 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 459.45 | Molecular Weight (Monoisotopic): 459.1682 | AlogP: 4.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.00 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.80 | CX LogP: 3.46 | CX LogD: 1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.21 |
References
| 1. Cockerill GS, Angell RM, Bedernjak A, Chuckowree I, Fraser I, Gascon-Simorte J, Gilman MSA, Good JAD, Harland R, Johnson SM, Ludes-Meyers JH, Littler E, Lumley J, Lunn G, Mathews N, McLellan JS, Paradowski M, Peeples ME, Scott C, Tait D, Taylor G, Thom M, Thomas E, Villalonga Barber C, Ward SE, Watterson D, Williams G, Young P, Powell K.. (2021) Discovery of Sisunatovir (RV521), an Inhibitor of Respiratory Syncytial Virus Fusion., 64 (7.0): [PMID:33729773] [10.1021/acs.jmedchem.0c01882] |
Source
Source(1):