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Diethyl (1-(tert-butoxycarbonyl)indoline-2-carbonyl)glycyl-L-alanyl-D-glutamate ID: ALA3797761
Chembl Id: CHEMBL3797761
PubChem CID: 127046136
Max Phase: Preclinical
Molecular Formula: C28H40N4O9
Molecular Weight: 576.65
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)C1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)OCC
Standard InChI: InChI=1S/C28H40N4O9/c1-7-39-23(34)14-13-19(26(37)40-8-2)31-24(35)17(3)30-22(33)16-29-25(36)21-15-18-11-9-10-12-20(18)32(21)27(38)41-28(4,5)6/h9-12,17,19,21H,7-8,13-16H2,1-6H3,(H,29,36)(H,30,33)(H,31,35)/t17-,19+,21?/m0/s1
Standard InChI Key: FRLWPPUDCBZTED-FOHCZPNYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 576.65Molecular Weight (Monoisotopic): 576.2795AlogP: 1.36#Rotatable Bonds: 12Polar Surface Area: 169.44Molecular Species: NEUTRALHBA: 9HBD: 3#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.63CX Basic pKa: CX LogP: 0.95CX LogD: 0.95Aromatic Rings: 1Heavy Atoms: 41QED Weighted: 0.25Np Likeness Score: -0.68
References 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 ]