ID: ALA322050
Chembl Id: CHEMBL322050
PubChem CID: 10321079
Max Phase: Preclinical
Molecular Formula: C22H23N3O5S
Molecular Weight: 441.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](O)C(=O)NO
Standard InChI: InChI=1S/C22H23N3O5S/c23-20(27)17(10-13-6-2-1-3-7-13)24-21(28)16(19(26)22(29)25-30)12-15-11-14-8-4-5-9-18(14)31-15/h1-9,11,16-17,19,26,30H,10,12H2,(H2,23,27)(H,24,28)(H,25,29)/t16-,17+,19+/m1/s1
Standard InChI Key: YYBJSJBMMZVDPB-AOIWGVFYSA-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: 441.51 | Molecular Weight (Monoisotopic): 441.1358 | AlogP: 1.14 | #Rotatable Bonds: 9 |
| Polar Surface Area: 141.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.61 | CX Basic pKa: ┄ | CX LogP: 1.52 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -0.40 |
| 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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