Diethyl (6-bromobenzofuran-2-carbonyl)glycyl-L-valyl-D-glutamate

ID: ALA5207716

PubChem CID: 168294336

Max Phase: Preclinical

Molecular Formula: C27H34BrN3O8

Molecular Weight: 608.49

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cc2ccc(Br)cc2o1)C(C)C)C(=O)OCC

Standard InChI:  InChI=1S/C27H34BrN3O8/c1-5-37-24(34)12-10-20(27(36)38-6-2)30-26(35)25(16(3)4)31-23(33)15-29-22(32)11-9-19-13-17-7-8-18(28)14-21(17)39-19/h7-9,11,13-14,16,20,25H,5-6,10,12,15H2,1-4H3,(H,29,32)(H,30,35)(H,31,33)/b11-9+/t20-,25+/m1/s1

Standard InChI Key:  QYPKHASLHLIIMW-CYFZQZRSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5207716

   ---

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: 608.49

Molecular Weight (Monoisotopic): 607.1529

AlogP: 2.86

#Rotatable Bonds: 14

Polar Surface Area: 153.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.77

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.34

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