ID: ALA1761668
Chembl Id: CHEMBL1761668
PubChem CID: 52918185
Max Phase: Preclinical
Molecular Formula: C36H41N5O11
Molecular Weight: 719.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C36H41N5O11/c37-34(49)26(15-19-5-9-22(43)10-6-19)41-35(50)27(16-20-17-38-25-4-2-1-3-24(20)25)40-30(45)14-13-29(44)39-21-7-11-23(12-8-21)51-36-33(48)32(47)31(46)28(18-42)52-36/h1-12,17,26-28,31-33,36,38,42-43,46-48H,13-16,18H2,(H2,37,49)(H,39,44)(H,40,45)(H,41,50)/t26-,27-,28+,31+,32-,33+,36+/m0/s1
Standard InChI Key: HBANDUAHNACVBC-PAJNBKRDSA-N
| 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: 719.75 | Molecular Weight (Monoisotopic): 719.2803 | AlogP: -0.29 | #Rotatable Bonds: 15 |
| Polar Surface Area: 265.79 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: -0.31 | CX LogD: -0.31 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.08 | Np Likeness Score: 0.38 |
| 1. Park S, Hyun S, Do SI, Yu J.. (2011) Selective α-glucosidase substrates and inhibitors containing short aromatic peptidyl moieties., 21 (8): [PMID:21397496] [10.1016/j.bmcl.2011.02.062] |
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