ID: ALA1378470
Chembl Id: CHEMBL1378470
Cas Number: 6264-77-3
PubChem CID: 974772
Max Phase: Preclinical
Molecular Formula: C16H20N2O2
Molecular Weight: 272.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N
Standard InChI: InChI=1S/C16H20N2O2/c1-3-19-15-9-11(5-7-13(15)17)12-6-8-14(18)16(10-12)20-4-2/h5-10H,3-4,17-18H2,1-2H3
Standard InChI Key: XRWMYQLURQHNCL-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: 272.35 | Molecular Weight (Monoisotopic): 272.1525 | AlogP: 3.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.52 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.37 |
| 1. PubChem BioAssay data set, |
Source(1):
