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

Alternative Forms

  1. Parent:

    ALA3797761

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Associated Targets(Human)

NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1613 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NOD1 Tchem Nucleotide-binding oligomerization domain-containing protein 1 (1322 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 576.65Molecular Weight (Monoisotopic): 576.2795AlogP: 1.36#Rotatable Bonds: 12
Polar Surface Area: 169.44Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.63CX Basic pKa: CX LogP: 0.95CX LogD: 0.95
Aromatic 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]

Source