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

ID: ALA5187281

PubChem CID: 168280320

Max Phase: Preclinical

Molecular Formula: C37H47N3O7

Molecular Weight: 645.80

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)CNC(=O)/C=C/c1cccc(-c2ccccc2)c1)C(=O)N[C@H](CCC(=O)OC1CCCC1)C(=O)OC1CCCC1

Standard InChI:  InChI=1S/C37H47N3O7/c1-25(2)35(40-33(42)24-38-32(41)21-19-26-11-10-14-28(23-26)27-12-4-3-5-13-27)36(44)39-31(37(45)47-30-17-8-9-18-30)20-22-34(43)46-29-15-6-7-16-29/h3-5,10-14,19,21,23,25,29-31,35H,6-9,15-18,20,22,24H2,1-2H3,(H,38,41)(H,39,44)(H,40,42)/b21-19+/t31-,35+/m1/s1

Standard InChI Key:  HTTLKBNLVSOFCR-QFDQERAOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5187281

   ---

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: 645.80

Molecular Weight (Monoisotopic): 645.3414

AlogP: 4.86

#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: 12.00

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.19

Np Likeness Score: -0.11

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