ID: ALA3797625
Chembl Id: CHEMBL3797625
PubChem CID: 127046133
Max Phase: Preclinical
Molecular Formula: C19H28N4O7
Molecular Weight: 424.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc[nH]1)C(=O)OCC
Standard InChI: InChI=1S/C19H28N4O7/c1-4-29-16(25)9-8-14(19(28)30-5-2)23-17(26)12(3)22-15(24)11-21-18(27)13-7-6-10-20-13/h6-7,10,12,14,20H,4-5,8-9,11H2,1-3H3,(H,21,27)(H,22,24)(H,23,26)/t12-,14+/m0/s1
Standard InChI Key: YKVUIPNIUJQZAJ-GXTWGEPZSA-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: 424.45 | Molecular Weight (Monoisotopic): 424.1958 | AlogP: -0.36 | #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: 11.80 | CX Basic pKa: | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -0.64 |
| 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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