Dicyclopentyl ((E)-3-(3-phenoxyphenyl)acryloyl)glycyl-L-valyl-D-glutamate

ID: ALA5184036

PubChem CID: 168278500

Max Phase: Preclinical

Molecular Formula: C37H47N3O8

Molecular Weight: 661.80

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)CNC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)N[C@H](CCC(=O)OC1CCCC1)C(=O)OC1CCCC1

Standard InChI:  InChI=1S/C37H47N3O8/c1-25(2)35(36(44)39-31(37(45)48-29-16-8-9-17-29)20-22-34(43)47-28-14-6-7-15-28)40-33(42)24-38-32(41)21-19-26-11-10-18-30(23-26)46-27-12-4-3-5-13-27/h3-5,10-13,18-19,21,23,25,28-29,31,35H,6-9,14-17,20,22,24H2,1-2H3,(H,38,41)(H,39,44)(H,40,42)/b21-19+/t31-,35+/m1/s1

Standard InChI Key:  VIIQKLSWPSBHRZ-QFDQERAOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5184036

   ---

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: 661.80

Molecular Weight (Monoisotopic): 661.3363

AlogP: 4.99

#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: 4.99

CX LogD: 4.99

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: -0.16

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