Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5191901
Max Phase: Preclinical
Molecular Formula: C25H25ClN4O4
Molecular Weight: 480.95
Associated Items:
ID: ALA5191901
Max Phase: Preclinical
Molecular Formula: C25H25ClN4O4
Molecular Weight: 480.95
Associated Items:
Canonical SMILES: O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(COc2cccc(Cl)c2)o1
Standard InChI: InChI=1S/C25H25ClN4O4/c26-18-4-3-5-19(16-18)33-17-20-8-9-23(34-20)24(31)28-25-27-21-6-1-2-7-22(21)30(25)11-10-29-12-14-32-15-13-29/h1-9,16H,10-15,17H2,(H,27,28,31)
Standard InChI Key: MUIZPZRGJFFIQB-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: 480.95 | Molecular Weight (Monoisotopic): 480.1564 | AlogP: 4.45 | #Rotatable Bonds: 8 |
Polar Surface Area: 81.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.13 | CX Basic pKa: 6.64 | CX LogP: 4.21 | CX LogD: 4.14 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -2.04 |
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):