| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755451
Max Phase: Preclinical
Molecular Formula: C27H33N7O3
Molecular Weight: 503.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CCC4)cc(n3n1)N(C)CCNC(=O)CO2
Standard InChI: InChI=1S/C27H33N7O3/c1-18-7-8-22-19(14-18)27(36)33-12-4-3-6-21(33)20-15-24-29-23(32-10-5-11-32)16-26(34(24)30-20)31(2)13-9-28-25(35)17-37-22/h7-8,14-16,21H,3-6,9-13,17H2,1-2H3,(H,28,35)
Standard InChI Key: LLKRASBCVFNFJD-UHFFFAOYSA-N
Associated Targets(non-human)
Fusion glycoprotein F0 67 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 503.61 | Molecular Weight (Monoisotopic): 503.2645 | AlogP: 2.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 95.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 3.74 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.55 | Np Likeness Score: -1.00 |
References
| 1. Yamaguchi-Sasaki T,Kawaguchi T,Okada A,Tokura S,Tanaka-Yamamoto N,Takeuchi T,Ogata Y,Takahashi R,Kurimoto-Tsuruta R,Tamaoki T,Sugaya Y,Abe-Kumasaka T,Arikawa K,Yoshida I,Sugiyama H,Kanuma K,Yoshinaga M. (2020) Discovery of a potent dual inhibitor of wild-type and mutant respiratory syncytial virus fusion proteins through the modulation of atropisomer interconversion properties., 28 (24): [PMID:33190073] [10.1016/j.bmc.2020.115818] |
Source
Source(1):