2-((2-(((S)-1-(((R)-1,5-diethoxy-1,5-dioxopentan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-oxoethyl)carbamoyl)indolin-1-ium chloride

ID: ALA3797400

Chembl Id: CHEMBL3797400

PubChem CID: 127046137

Max Phase: Preclinical

Molecular Formula: C23H33ClN4O7

Molecular Weight: 476.53

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)C1Cc2ccccc2N1)C(=O)OCC.Cl

Standard InChI:  InChI=1S/C23H32N4O7.ClH/c1-4-33-20(29)11-10-17(23(32)34-5-2)27-21(30)14(3)25-19(28)13-24-22(31)18-12-15-8-6-7-9-16(15)26-18;/h6-9,14,17-18,26H,4-5,10-13H2,1-3H3,(H,24,31)(H,25,28)(H,27,30);1H/t14-,17+,18?;/m0./s1

Standard InChI Key:  XEURJZDULHEHKG-LGAHTAKYSA-N

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: 476.53Molecular Weight (Monoisotopic): 476.2271AlogP: 0.04#Rotatable Bonds: 12
Polar Surface Area: 151.93Molecular Species: NEUTRALHBA: 8HBD: 4
#RO5 Violations: 0HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.80CX Basic pKa: 1.22CX LogP: -0.35CX LogD: -0.35
Aromatic Rings: 1Heavy Atoms: 34QED Weighted: 0.31Np Likeness Score: -0.46

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