ID: ALA1501132
Chembl Id: CHEMBL1501132
PubChem CID: 3157647
Max Phase: Preclinical
Molecular Formula: C20H18N4O4
Molecular Weight: 378.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Standard InChI: InChI=1S/C20H18N4O4/c1-26-11-8-21-20(25)22-13-6-7-14-15(12-13)24-19(17-5-3-10-28-17)18(23-14)16-4-2-9-27-16/h2-7,9-10,12H,8,11H2,1H3,(H2,21,22,25)
Standard InChI Key: KKWJOTGFSWWYJO-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: 378.39 | Molecular Weight (Monoisotopic): 378.1328 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.23 | CX Basic pKa: ┄ | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.64 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
