ID: ALA1432553
Chembl Id: CHEMBL1432553
Cas Number: 6582-41-8
PubChem CID: 5216640
Max Phase: Preclinical
Molecular Formula: C17H24N6O
Molecular Weight: 328.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN(CC)c1nc(N)c2c(N)nc(OCC)cc2c1C#N
Standard InChI: InChI=1S/C17H24N6O/c1-4-7-8-23(5-2)17-12(10-18)11-9-13(24-6-3)21-15(19)14(11)16(20)22-17/h9H,4-8H2,1-3H3,(H2,19,21)(H2,20,22)
Standard InChI Key: PYLKIUBYVAMNEF-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: 328.42 | Molecular Weight (Monoisotopic): 328.2012 | AlogP: 2.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.63 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.23 |
| 1. PubChem BioAssay data set, |
Source(1):
