ID: ALA325608
Chembl Id: CHEMBL325608
PubChem CID: 44342441
Max Phase: Preclinical
Molecular Formula: C29H31N3O5S
Molecular Weight: 533.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSCC(=O)c1ccccc1)C(=O)NO
Standard InChI: InChI=1S/C29H31N3O5S/c30-27(34)25(17-21-12-6-2-7-13-21)31-28(35)23(16-20-10-4-1-5-11-20)24(29(36)32-37)18-38-19-26(33)22-14-8-3-9-15-22/h1-15,23-25,37H,16-19H2,(H2,30,34)(H,31,35)(H,32,36)/t23-,24+,25+/m1/s1
Standard InChI Key: RPUIRQNIWUFUEP-DSITVLBTSA-N
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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 |
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| Molecular Weight: 533.65 | Molecular Weight (Monoisotopic): 533.1984 | AlogP: 2.80 | #Rotatable Bonds: 14 |
| Polar Surface Area: 138.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.86 | CX Basic pKa: ┄ | CX LogP: 3.05 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: -0.25 |
| 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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