Diethyl ((E)-3-(4-isopropoxyphenyl)acryloyl)glycyl-L-valyl-D-glutamate

ID: ALA5208149

PubChem CID: 168295740

Max Phase: Preclinical

Molecular Formula: C28H41N3O8

Molecular Weight: 547.65

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H41N3O8/c1-7-37-25(34)16-14-22(28(36)38-8-2)30-27(35)26(18(3)4)31-24(33)17-29-23(32)15-11-20-9-12-21(13-10-20)39-19(5)6/h9-13,15,18-19,22,26H,7-8,14,16-17H2,1-6H3,(H,29,32)(H,30,35)(H,31,33)/b15-11+/t22-,26+/m1/s1

Standard InChI Key:  XDKHMUMLLKYJBQ-SBJGAUOOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208149

   ---

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: 547.65

Molecular Weight (Monoisotopic): 547.2894

AlogP: 2.14

#Rotatable Bonds: 16

Polar Surface Area: 149.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.46

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