ID: ALA94155
Chembl Id: CHEMBL94155
PubChem CID: 44327405
Max Phase: Preclinical
Molecular Formula: C27H29N3O4
Molecular Weight: 459.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
Standard InChI: InChI=1S/C27H29N3O4/c31-25(30-34)18-23(16-20-10-4-1-5-11-20)26(32)29-24(17-21-12-6-2-7-13-21)27(33)28-19-22-14-8-3-9-15-22/h1-15,23-24,34H,16-19H2,(H,28,33)(H,29,32)(H,30,31)/t23-,24+/m1/s1
Standard InChI Key: QLLHBFHVPQQFRB-RPWUZVMVSA-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: 459.55 | Molecular Weight (Monoisotopic): 459.2158 | AlogP: 2.78 | #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: 3.17 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -0.24 |
| 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] |
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