(2S)-2-(((6-((3-cyanobenzyl)oxy)-2-(2-methyl-[1,1'-biphenyl]-3-yl)-1,3-dioxoisoindolin-5-yl)methyl)amino)-3-hydroxybutanoic acid

ID: ALA5271309

Chembl Id: CHEMBL5271309

Max Phase: Preclinical

Molecular Formula: C34H29N3O6

Molecular Weight: 575.62

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccccc2)cccc1N1C(=O)c2cc(CN[C@H](C(=O)O)C(C)O)c(OCc3cccc(C#N)c3)cc2C1=O

Standard InChI:  InChI=1S/C34H29N3O6/c1-20-26(24-10-4-3-5-11-24)12-7-13-29(20)37-32(39)27-15-25(18-36-31(21(2)38)34(41)42)30(16-28(27)33(37)40)43-19-23-9-6-8-22(14-23)17-35/h3-16,21,31,36,38H,18-19H2,1-2H3,(H,41,42)/t21?,31-/m0/s1

Standard InChI Key:  KFUYSOVWQASPQA-LAUUFCHVSA-N

Alternative Forms

1. Parent:

   

   ALA5271309

   ---

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: 575.62

Molecular Weight (Monoisotopic): 575.2056

AlogP: 4.84

#Rotatable Bonds: 10

Polar Surface Area: 139.96

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.73

CX Basic pKa: 7.81

CX LogP: 2.66

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -0.60

References

1. Sasmal P, Kumar Babasahib S, Prashantha Kumar BR, Manjunathaiah Raghavendra N..  (2022)  Biphenyl-based small molecule inhibitors: Novel cancer immunotherapeutic agents targeting PD-1/PD-L1 interaction.,  73  [PMID:36126447] [10.1016/j.bmc.2022.117001]

Source

Source(1):

• Scientific Literature