ID: ALA5277741
Chembl Id: CHEMBL5277741
Max Phase: Preclinical
Molecular Formula: C18H13N5O
Molecular Weight: 315.34
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)c1cnn2c(-c3ccccn3)ccnc12
Standard InChI: InChI=1S/C18H13N5O/c24-18(22-13-6-2-1-3-7-13)14-12-21-23-16(9-11-20-17(14)23)15-8-4-5-10-19-15/h1-12H,(H,22,24)
Standard InChI Key: AGLAAHVOUDDTDQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 315.34 | Molecular Weight (Monoisotopic): 315.1120 | AlogP: 3.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 3.31 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.94 |
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
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