Diethyl (1H-indole-3-carbonyl)glycyl-L-alanyl-D-glutamate

ID: ALA3798523

Chembl Id: CHEMBL3798523

PubChem CID: 127046691

Max Phase: Preclinical

Molecular Formula: C23H30N4O7

Molecular Weight: 474.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1c[nH]c2ccccc12)C(=O)OCC

Standard InChI:  InChI=1S/C23H30N4O7/c1-4-33-20(29)11-10-18(23(32)34-5-2)27-21(30)14(3)26-19(28)13-25-22(31)16-12-24-17-9-7-6-8-15(16)17/h6-9,12,14,18,24H,4-5,10-11,13H2,1-3H3,(H,25,31)(H,26,28)(H,27,30)/t14-,18+/m0/s1

Standard InChI Key:  CXRNGHLXIIZACU-KBXCAEBGSA-N

Alternative Forms

1. Parent:

   

   ALA3798523

   ---

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: 474.51

Molecular Weight (Monoisotopic): 474.2114

AlogP: 0.79

#Rotatable Bonds: 12

Polar Surface Area: 155.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.85

CX Basic pKa:

CX LogP: 0.20

CX LogD: 0.20

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.65

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