ID: ALA1525320
Chembl Id: CHEMBL1525320
PubChem CID: 3243206
Max Phase: Preclinical
Molecular Formula: C17H18N4O3
Molecular Weight: 326.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(C(=O)N2COCC2(C)C)cc2c(=O)n3ccccc3nc21
Standard InChI: InChI=1S/C17H18N4O3/c1-17(2)9-24-10-21(17)16(23)12-8-11-14(19(12)3)18-13-6-4-5-7-20(13)15(11)22/h4-8H,9-10H2,1-3H3
Standard InChI Key: NJUZTOKBEMMJLZ-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: 326.36 | Molecular Weight (Monoisotopic): 326.1379 | AlogP: 1.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 68.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.56 | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
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