ID: ALA113764
Chembl Id: CHEMBL113764
PubChem CID: 44342168
Max Phase: Preclinical
Molecular Formula: C25H27N3O4S2
Molecular Weight: 497.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSc1cccs1)C(=O)NO
Standard InChI: InChI=1S/C25H27N3O4S2/c26-23(29)21(15-18-10-5-2-6-11-18)27-24(30)19(14-17-8-3-1-4-9-17)20(25(31)28-32)16-34-22-12-7-13-33-22/h1-13,19-21,32H,14-16H2,(H2,26,29)(H,27,30)(H,28,31)/t19-,20+,21+/m1/s1
Standard InChI Key: UJLOAPKMIFCFBZ-HKBOAZHASA-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: 497.64 | Molecular Weight (Monoisotopic): 497.1443 | AlogP: 3.03 | #Rotatable Bonds: 12 |
| Polar Surface Area: 121.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.86 | CX Basic pKa: ┄ | CX LogP: 3.45 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -0.36 |
| 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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