ID: ALA320798
Chembl Id: CHEMBL320798
PubChem CID: 44341969
Max Phase: Preclinical
Molecular Formula: C27H35N3O6S
Molecular Weight: 529.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1C(=O)OC)C(=O)NO
Standard InChI: InChI=1S/C27H35N3O6S/c1-17(2)14-20(24(31)29-22(26(33)28-3)15-18-10-6-5-7-11-18)21(25(32)30-35)16-37-23-13-9-8-12-19(23)27(34)36-4/h5-13,17,20-22,35H,14-16H2,1-4H3,(H,28,33)(H,29,31)(H,30,32)/t20-,21+,22+/m1/s1
Standard InChI Key: WBTHKLMTSOWADI-FSSWDIPSSA-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: 529.66 | Molecular Weight (Monoisotopic): 529.2247 | AlogP: 2.82 | #Rotatable Bonds: 13 |
| Polar Surface Area: 133.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.86 | CX Basic pKa: ┄ | CX LogP: 3.33 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: -0.35 |
| 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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