ID: ALA325583
Chembl Id: CHEMBL325583
PubChem CID: 44337602
Max Phase: Preclinical
Molecular Formula: C24H27N3O7
Molecular Weight: 469.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2cccc(OC)c2o1)[C@H](O)C(=O)NO
Standard InChI: InChI=1S/C24H27N3O7/c1-25-23(30)18(11-14-7-4-3-5-8-14)26-22(29)17(20(28)24(31)27-32)13-16-12-15-9-6-10-19(33-2)21(15)34-16/h3-10,12,17-18,20,28,32H,11,13H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18+,20+/m1/s1
Standard InChI Key: ZDPNKPUXGCAVBT-HBFSDRIKSA-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 |
|---|
| Molecular Weight: 469.49 | Molecular Weight (Monoisotopic): 469.1849 | AlogP: 0.94 | #Rotatable Bonds: 10 |
| Polar Surface Area: 150.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.61 | CX Basic pKa: ┄ | CX LogP: 0.50 | CX LogD: 0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: 0.14 |
| 1. Bailey S, Bolognese B, Faller A, Louis-Flamberg P, MacPherson DT, Mayer RJ, Marshall LA, Milner PH, Mistry J, Smith DG, Ward JG.. (1999) Selective inhibition of low affinity IgE receptor (CD23) processing: P1' bicyclomethyl substituents., 9 (21): [PMID:10560745] [10.1016/s0960-894x(99)00552-1] |
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