Diethyl ((E)-3-(p-tolyl)acryloyl)glycyl-L-valyl-D-glutamate

ID: ALA5204917

PubChem CID: 168295119

Max Phase: Preclinical

Molecular Formula: C26H37N3O7

Molecular Weight: 503.60

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(C)cc1)C(C)C)C(=O)OCC

Standard InChI:  InChI=1S/C26H37N3O7/c1-6-35-23(32)15-13-20(26(34)36-7-2)28-25(33)24(17(3)4)29-22(31)16-27-21(30)14-12-19-10-8-18(5)9-11-19/h8-12,14,17,20,24H,6-7,13,15-16H2,1-5H3,(H,27,30)(H,28,33)(H,29,31)/b14-12+/t20-,24+/m1/s1

Standard InChI Key:  DAHCQEZGDPAWMK-JZUXPKGKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204917

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 503.60

Molecular Weight (Monoisotopic): 503.2632

AlogP: 1.66

#Rotatable Bonds: 14

Polar Surface Area: 139.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.94

CX Basic pKa: ┄

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.39

References

1. Guzelj S, Bizjak Š, Jakopin Ž..  (2022)  Discovery of Desmuramylpeptide NOD2 Agonists with Single-Digit Nanomolar Potency.,  13  (8.0): [PMID:35978688] [10.1021/acsmedchemlett.2c00121]

Source

Source(1):

• Scientific Literature