ID: ALA110546
Chembl Id: CHEMBL110546
PubChem CID: 44337427
Max Phase: Preclinical
Molecular Formula: C24H24FN3O5
Molecular Weight: 453.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO
Standard InChI: InChI=1S/C24H24FN3O5/c25-18-9-8-16-7-6-15(10-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1
Standard InChI Key: GNPAIDLIYRBNSS-HKBOAZHASA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 453.47 | Molecular Weight (Monoisotopic): 453.1700 | AlogP: 1.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 141.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.61 | CX Basic pKa: ┄ | CX LogP: 1.64 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: -0.16 |
| 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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