ID: ALA1576870
Chembl Id: CHEMBL1576870
PubChem CID: 666941
Max Phase: Preclinical
Molecular Formula: C15H19N3O2
Molecular Weight: 273.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(-c2noc(CCC(N)=O)n2)cc1
Standard InChI: InChI=1S/C15H19N3O2/c1-15(2,3)11-6-4-10(5-7-11)14-17-13(20-18-14)9-8-12(16)19/h4-7H,8-9H2,1-3H3,(H2,16,19)
Standard InChI Key: UOLYGIMYNWWJPJ-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 |
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| Molecular Weight: 273.34 | Molecular Weight (Monoisotopic): 273.1477 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -1.95 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
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