ID: ALA1716591
Chembl Id: CHEMBL1716591
PubChem CID: 5409421
Max Phase: Preclinical
Molecular Formula: C15H15N5O2
Molecular Weight: 297.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1nc(OCc2ccccc2)c2ncc(O)nc2n1
Standard InChI: InChI=1S/C15H15N5O2/c1-20(2)15-18-13-12(16-8-11(21)17-13)14(19-15)22-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,17,18,19,21)
Standard InChI Key: YRCIXIMZNJNGFC-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: 297.32 | Molecular Weight (Monoisotopic): 297.1226 | AlogP: 1.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.57 | CX Basic pKa: 1.96 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.67 |
| 1. PubChem BioAssay data set, |
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