Diethyl (1-(4-fluorobenzyl)-1H-indole-2-carbonyl)glycyl-L-alanyl-D-glutamate

ID: ALA3798557

Chembl Id: CHEMBL3798557

PubChem CID: 127046690

Max Phase: Preclinical

Molecular Formula: C30H35FN4O7

Molecular Weight: 582.63

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)c1cc2ccccc2n1Cc1ccc(F)cc1)C(=O)OCC

Standard InChI:  InChI=1S/C30H35FN4O7/c1-4-41-27(37)15-14-23(30(40)42-5-2)34-28(38)19(3)33-26(36)17-32-29(39)25-16-21-8-6-7-9-24(21)35(25)18-20-10-12-22(31)13-11-20/h6-13,16,19,23H,4-5,14-15,17-18H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/t19-,23+/m0/s1

Standard InChI Key:  PEBRLWXUHDGPKJ-WMZHIEFXSA-N

Alternative Forms

  1. Parent:

    ALA3798557

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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: 582.63Molecular Weight (Monoisotopic): 582.2490AlogP: 2.45#Rotatable Bonds: 14
Polar Surface Area: 144.83Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.83CX Basic pKa: CX LogP: 2.21CX LogD: 2.21
Aromatic Rings: 3Heavy Atoms: 42QED Weighted: 0.25Np Likeness Score: -1.06

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