Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5201961
Max Phase: Preclinical
Molecular Formula: C34H30F2N4O4
Molecular Weight: 596.63
Associated Items:
ID: ALA5201961
Max Phase: Preclinical
Molecular Formula: C34H30F2N4O4
Molecular Weight: 596.63
Associated Items:
Canonical SMILES: O=C(Nc1cccc(-c2ccn(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1)c1ccccc1
Standard InChI: InChI=1S/C34H30F2N4O4/c35-34(36)44-31-12-11-27(21-32(31)43-22-24-9-10-24)30(19-23-13-16-39(42)17-14-23)40-18-15-29(38-40)26-7-4-8-28(20-26)37-33(41)25-5-2-1-3-6-25/h1-8,11-18,20-21,24,30,34H,9-10,19,22H2,(H,37,41)
Standard InChI Key: HEGXYQLDVWSIOY-UHFFFAOYSA-N
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: | 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: 596.63 | Molecular Weight (Monoisotopic): 596.2235 | AlogP: 6.66 | #Rotatable Bonds: 12 |
Polar Surface Area: 92.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 1.99 | CX LogP: 6.24 | CX LogD: 6.24 |
Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.13 | Np Likeness Score: -1.49 |
1. Kang KM, Lee I, Nam H, Kim YC.. (2022) AI-based prediction of new binding site and virtual screening for the discovery of novel P2X3 receptor antagonists., 240 [PMID:35849939] [10.1016/j.ejmech.2022.114556] |
Source(1):