Diethyl ((E)-3-([1,1'-biphenyl]-4-yl)acryloyl)glycyl-L-valyl-D-glutamate

ID: ALA5191166

PubChem CID: 168284499

Max Phase: Preclinical

Molecular Formula: C31H39N3O7

Molecular Weight: 565.67

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2)cc1)C(C)C)C(=O)OCC

Standard InChI:  InChI=1S/C31H39N3O7/c1-5-40-28(37)19-17-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)18-14-22-12-15-24(16-13-22)23-10-8-7-9-11-23/h7-16,18,21,25,29H,5-6,17,19-20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/b18-14+/t25-,29+/m1/s1

Standard InChI Key:  DJHNKWYSDYXLDP-NWSQRCGVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5191166

   ---

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: 565.67

Molecular Weight (Monoisotopic): 565.2788

AlogP: 3.02

#Rotatable Bonds: 15

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: 11.95

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.33

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