ID: ALA1433546
Chembl Id: CHEMBL1433546
PubChem CID: 24981956
Max Phase: Preclinical
Molecular Formula: C27H24N4O6
Molecular Weight: 500.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1
Standard InChI: InChI=1S/C27H24N4O6/c1-2-36-23-13-11-22(12-14-23)31-26(34)18-3-7-21(8-4-18)30-25(33)17-37-27(35)19-5-9-20(10-6-19)29-24(32)15-16-28/h3-14H,2,15,17H2,1H3,(H,29,32)(H,30,33)(H,31,34)
Standard InChI Key: XEUHZOUOUOKIRY-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: 500.51 | Molecular Weight (Monoisotopic): 500.1696 | AlogP: 3.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 146.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.29 | CX Basic pKa: ┄ | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -1.29 |
| 1. PubChem BioAssay data set, |
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