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

ID: ALA5190602

PubChem CID: 168281616

Max Phase: Preclinical

Molecular Formula: C31H38FN3O8

Molecular Weight: 599.66

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(Oc2ccc(F)cc2)cc1)C(C)C)C(=O)OCC

Standard InChI:  InChI=1S/C31H38FN3O8/c1-5-41-28(38)18-16-25(31(40)42-6-2)34-30(39)29(20(3)4)35-27(37)19-33-26(36)17-9-21-7-12-23(13-8-21)43-24-14-10-22(32)11-15-24/h7-15,17,20,25,29H,5-6,16,18-19H2,1-4H3,(H,33,36)(H,34,39)(H,35,37)/b17-9+/t25-,29+/m1/s1

Standard InChI Key:  PCWYGGAOOCPOKS-CPWGOLPVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5190602

   ---

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: 599.66

Molecular Weight (Monoisotopic): 599.2643

AlogP: 3.28

#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: 11.88

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -0.51

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