ID: ALA1708715
Chembl Id: CHEMBL1708715
Cas Number: 333438-92-9
PubChem CID: 738018
Max Phase: Preclinical
Molecular Formula: C17H15N3O2
Molecular Weight: 293.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc(-c2nnc(O)c3ccccc23)cc1
Standard InChI: InChI=1S/C17H15N3O2/c1-20(2)17(22)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(21)19-18-15/h3-10H,1-2H3,(H,19,21)
Standard InChI Key: PVXUYPLWMVPQAL-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: 293.33 | Molecular Weight (Monoisotopic): 293.1164 | AlogP: 2.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.69 | CX Basic pKa: 1.84 | CX LogP: 2.39 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.39 |
| 1. PubChem BioAssay data set, |
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