ID: ALA3799572
Chembl Id: CHEMBL3799572
PubChem CID: 127046138
Max Phase: Preclinical
Molecular Formula: C23H29FN4O7
Molecular Weight: 492.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)OCC
Standard InChI: InChI=1S/C23H29FN4O7/c1-4-34-20(30)9-8-17(23(33)35-5-2)28-21(31)13(3)26-19(29)12-25-22(32)18-11-14-10-15(24)6-7-16(14)27-18/h6-7,10-11,13,17,27H,4-5,8-9,12H2,1-3H3,(H,25,32)(H,26,29)(H,28,31)/t13-,17+/m0/s1
Standard InChI Key: LSZBFSUUMSTDQX-SUMWQHHRSA-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: 492.50 | Molecular Weight (Monoisotopic): 492.2020 | AlogP: 0.93 | #Rotatable Bonds: 12 |
| Polar Surface Area: 155.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.84 | CX Basic pKa: | CX LogP: 0.27 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -0.95 |
| 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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