Diethyl (2-oxo-2-(phenylamino)acetyl)glycyl-L-alanyl-D-glutamate

ID: ALA3798567

Chembl Id: CHEMBL3798567

PubChem CID: 127046134

Max Phase: Preclinical

Molecular Formula: C22H30N4O8

Molecular Weight: 478.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)C(=O)Nc1ccccc1)C(=O)OCC

Standard InChI:  InChI=1S/C22H30N4O8/c1-4-33-18(28)12-11-16(22(32)34-5-2)26-19(29)14(3)24-17(27)13-23-20(30)21(31)25-15-9-7-6-8-10-15/h6-10,14,16H,4-5,11-13H2,1-3H3,(H,23,30)(H,24,27)(H,25,31)(H,26,29)/t14-,16+/m0/s1

Standard InChI Key:  YYRCQXDTRNPHDI-GOEBONIOSA-N

Alternative Forms

1. Parent:

   

   ALA3798567

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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: 478.50

Molecular Weight (Monoisotopic): 478.2064

AlogP: -0.36

#Rotatable Bonds: 12

Polar Surface Area: 169.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.98

CX Basic pKa:

CX LogP: -0.36

CX LogD: -0.36

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.94

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