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

ID: ALA3800217

Chembl Id: CHEMBL3800217

PubChem CID: 127046689

Max Phase: Preclinical

Molecular Formula: C24H32N4O7

Molecular Weight: 488.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1cc2ccccc2n1C)C(=O)OCC

Standard InChI:  InChI=1S/C24H32N4O7/c1-5-34-21(30)12-11-17(24(33)35-6-2)27-22(31)15(3)26-20(29)14-25-23(32)19-13-16-9-7-8-10-18(16)28(19)4/h7-10,13,15,17H,5-6,11-12,14H2,1-4H3,(H,25,32)(H,26,29)(H,27,31)/t15-,17+/m0/s1

Standard InChI Key:  USBXKHAJIKNEPF-DOTOQJQBSA-N

Alternative Forms

1. Parent:

   

   ALA3800217

   ---

Molecule Features

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

Calculated Properties

Molecular Weight: 488.54

Molecular Weight (Monoisotopic): 488.2271

AlogP: 0.80

#Rotatable Bonds: 12

Polar Surface Area: 144.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.87

CX Basic pKa:

CX LogP: 0.35

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.80

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

Source(1):

• Scientific Literature