ID: ALA326985
Chembl Id: CHEMBL326985
PubChem CID: 44342228
Max Phase: Preclinical
Molecular Formula: C17H25N3O4
Molecular Weight: 335.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C17H25N3O4/c1-11(2)8-13(10-15(21)20-24)17(23)19-14(16(18)22)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t13-,14+/m1/s1
Standard InChI Key: DMBZWRWTMPUDIV-KGLIPLIRSA-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: 335.40 | Molecular Weight (Monoisotopic): 335.1845 | AlogP: 0.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 121.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.90 | CX Basic pKa: ┄ | CX LogP: 0.82 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: 0.07 |
| 1. Bailey S, Bolognese B, Buckle DR, Faller A, Jackson S, Louis-Flamberg P, McCord M, Mayer RJ, Marshall LA, Smith DG.. (1998) Selective inhibition of low affinity IgE receptor (CD23) processing., 8 (1): [PMID:9871623] [10.1016/s0960-894x(97)10149-4] |
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