ID: ALA96654
Chembl Id: CHEMBL96654
PubChem CID: 44327232
Max Phase: Preclinical
Molecular Formula: C24H31N3O4
Molecular Weight: 425.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C24H31N3O4/c1-17(2)13-20(15-22(28)27-31)23(29)26-21(14-18-9-5-3-6-10-18)24(30)25-16-19-11-7-4-8-12-19/h3-12,17,20-21,31H,13-16H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/t20-,21+/m1/s1
Standard InChI Key: RZIOSGXPNNBJBD-RTWAWAEBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 425.53 | Molecular Weight (Monoisotopic): 425.2315 | AlogP: 2.59 | #Rotatable Bonds: 11 |
| Polar Surface Area: 107.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.90 | CX Basic pKa: ┄ | CX LogP: 2.77 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.16 |
| 1. Bailey S, Bolognese B, Buckle DR, Faller A, Jackson S, Louis-Flamberg P, McCord M, Mayer RJ, Marshall LA, Smith DG.. (1998) Hydroxamate-based inhibitors of low affinity IgE receptor (CD23) processing., 8 (1): [PMID:9871622] [10.1016/s0960-894x(97)10148-2] |
| 2. 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] |
Source(1):
