ID: ALA1490250
Chembl Id: CHEMBL1490250
Cas Number: 190511-45-6
PubChem CID: 735660
Max Phase: Preclinical
Molecular Formula: C11H12N4O2
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N1CCOCC1)n1nnc2ccccc21
Standard InChI: InChI=1S/C11H12N4O2/c16-11(14-5-7-17-8-6-14)15-10-4-2-1-3-9(10)12-13-15/h1-4H,5-8H2
Standard InChI Key: PBCRZPKNXYHOCP-UHFFFAOYSA-N
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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: 232.24 | Molecular Weight (Monoisotopic): 232.0960 | AlogP: 0.73 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.52 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -2.01 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(1):
