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

ID: ALA5182728

PubChem CID: 168278441

Max Phase: Preclinical

Molecular Formula: C25H34BrN3O7

Molecular Weight: 568.47

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cccc(Br)c1)C(C)C)C(=O)OCC

Standard InChI:  InChI=1S/C25H34BrN3O7/c1-5-35-22(32)13-11-19(25(34)36-6-2)28-24(33)23(16(3)4)29-21(31)15-27-20(30)12-10-17-8-7-9-18(26)14-17/h7-10,12,14,16,19,23H,5-6,11,13,15H2,1-4H3,(H,27,30)(H,28,33)(H,29,31)/b12-10+/t19-,23+/m1/s1

Standard InChI Key:  CSMOGDAZBSQCHI-XSIWJGCBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5182728

   ---

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: 568.47

Molecular Weight (Monoisotopic): 567.1580

AlogP: 2.11

#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: 11.82

CX Basic pKa: ┄

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.47

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