ID: ALA1408841
Chembl Id: CHEMBL1408841
Cas Number: 899729-80-7
PubChem CID: 18579803
Max Phase: Preclinical
Molecular Formula: C23H23N3O6
Molecular Weight: 437.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccccc1OCC
Standard InChI: InChI=1S/C23H23N3O6/c1-3-30-18-13-9-8-12-17(18)24-20(27)15-32-19-14-21(28)26(16-10-6-5-7-11-16)25-22(19)23(29)31-4-2/h5-14H,3-4,15H2,1-2H3,(H,24,27)
Standard InChI Key: GNWFMCYFGHWISM-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 437.45 | Molecular Weight (Monoisotopic): 437.1587 | AlogP: 2.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.61 | CX Basic pKa: ┄ | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -1.79 |
| 1. PubChem BioAssay data set, |
Source(1):
