ID: ALA1489145
Chembl Id: CHEMBL1489145
PubChem CID: 2463656
Max Phase: Preclinical
Molecular Formula: C20H20N2O3
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCC(O)CC1)c1cc(-c2ccco2)nc2ccccc12
Standard InChI: InChI=1S/C20H20N2O3/c23-14-9-7-13(8-10-14)21-20(24)16-12-18(19-6-3-11-25-19)22-17-5-2-1-4-15(16)17/h1-6,11-14,23H,7-10H2,(H,21,24)
Standard InChI Key: FBMDIOSRZDGNGB-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: 336.39 | Molecular Weight (Monoisotopic): 336.1474 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.33 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.25 |
| 1. PubChem BioAssay data set, |
Source(1):
