ID: ALA1352113
Chembl Id: CHEMBL1352113
PubChem CID: 5422824
Max Phase: Preclinical
Molecular Formula: C16H17N5O2
Molecular Weight: 311.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2c1
Standard InChI: InChI=1S/C16H17N5O2/c17-9-6-7-11-12(8-9)19-14-13(18-11)15(22)21(16(23)20-14)10-4-2-1-3-5-10/h6-8,10H,1-5,17H2,(H,19,20,23)
Standard InChI Key: LNFOKLWJIJKLKY-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: 311.35 | Molecular Weight (Monoisotopic): 311.1382 | AlogP: 1.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 106.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.86 | CX Basic pKa: 2.45 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -0.84 |
| 1. PubChem BioAssay data set, |
Source(1):
