ID: ALA3797628
Chembl Id: CHEMBL3797628
PubChem CID: 127046135
Max Phase: Preclinical
Molecular Formula: C23H31N3O7
Molecular Weight: 461.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)OCC
Standard InChI: InChI=1S/C23H31N3O7/c1-4-32-21(29)14-12-18(23(31)33-5-2)26-22(30)16(3)25-20(28)15-24-19(27)13-11-17-9-7-6-8-10-17/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)/b13-11+/t16-,18+/m0/s1
Standard InChI Key: UUHOBRHNNDIBOJ-LGNMEBTLSA-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 |
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| Molecular Weight: 461.52 | Molecular Weight (Monoisotopic): 461.2162 | AlogP: 0.71 | #Rotatable Bonds: 13 |
| Polar Surface Area: 139.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.88 | CX Basic pKa: | CX LogP: 0.61 | CX LogD: 0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.39 |
| 1. Gobec M, Mlinarič-Raščan I, Dolenc MS, Jakopin Ž.. (2016) Structural requirements of acylated Gly-l-Ala-d-Glu analogs for activation of the innate immune receptor NOD2., 116 [PMID:27039337] [10.1016/j.ejmech.2016.03.030] |
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