ID: ALA1611294
Chembl Id: CHEMBL1611294
PubChem CID: 5514790
Max Phase: Preclinical
Molecular Formula: C21H19FN2O5
Molecular Weight: 398.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O
Standard InChI: InChI=1S/C21H19FN2O5/c1-2-29-18-12-14(5-8-17(18)25)11-16-19(26)23-21(28)24(20(16)27)10-9-13-3-6-15(22)7-4-13/h3-8,11-12,25H,2,9-10H2,1H3,(H,23,26,28)/b16-11+
Standard InChI Key: SFQOBGJTPXPJNS-LFIBNONCSA-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: 398.39 | Molecular Weight (Monoisotopic): 398.1278 | AlogP: 2.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.23 | CX Basic pKa: ┄ | CX LogP: 3.06 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.95 |
| 1. PubChem BioAssay data set, |
Source(1):
