ID: ALA1706851
Chembl Id: CHEMBL1706851
PubChem CID: 16252818
Max Phase: Preclinical
Molecular Formula: C25H22N2O5
Molecular Weight: 430.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNC(=O)C(C)OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
Standard InChI: InChI=1S/C25H22N2O5/c1-16(24(28)26-15-17-9-11-18(30-2)12-10-17)32-25(29)20-14-22(23-8-5-13-31-23)27-21-7-4-3-6-19(20)21/h3-14,16H,15H2,1-2H3,(H,26,28)
Standard InChI Key: BMVUSLKOVMDBLC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 430.46 | Molecular Weight (Monoisotopic): 430.1529 | AlogP: 4.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.35 | CX Basic pKa: 0.33 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.42 |
| 1. PubChem BioAssay data set, |
Source(1):
