ID: ALA2144173
Chembl Id: CHEMBL2144173
Cas Number: 298216-96-3
PubChem CID: 679547
Max Phase: Preclinical
Molecular Formula: C17H17N3O2
Molecular Weight: 295.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1C
Standard InChI: InChI=1S/C17H17N3O2/c1-4-22-17(21)14-10-18-16-9-15(19-20(16)12(14)3)13-7-5-11(2)6-8-13/h5-10H,4H2,1-3H3
Standard InChI Key: QGNMNEZNBLYHKV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: Small molecule | 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: 295.34 | Molecular Weight (Monoisotopic): 295.1321 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.46 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.81 |
| 1. PubChem BioAssay data set, |
Source(1):
