ID: ALA1444617
Chembl Id: CHEMBL1444617
Cas Number: 347320-41-6
PubChem CID: 2898344
Max Phase: Preclinical
Molecular Formula: C25H27NO5
Molecular Weight: 421.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(C2C(C(=O)OC)=CN(C(C)c3ccccc3)C=C2C(=O)OC)cc1
Standard InChI: InChI=1S/C25H27NO5/c1-5-31-20-13-11-19(12-14-20)23-21(24(27)29-3)15-26(16-22(23)25(28)30-4)17(2)18-9-7-6-8-10-18/h6-17,23H,5H2,1-4H3
Standard InChI Key: ZOGUQRLECXGTJK-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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| Molecular Weight: 421.49 | Molecular Weight (Monoisotopic): 421.1889 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.42 |
| 1. PubChem BioAssay data set, |
Source(1):
