ID: ALA5092744

Max Phase: Preclinical

Molecular Formula: C30H25BrClN3O6

Molecular Weight: 638.90

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1

Standard InChI:  InChI=1S/C30H25BrClN3O6/c31-29-20(7-4-8-22(29)19-5-2-1-3-6-19)17-40-28-13-27(21(12-23(28)32)14-33-26(15-36)30(37)38)39-16-18-9-10-24-25(11-18)35-41-34-24/h1-13,26,33,36H,14-17H2,(H,37,38)/t26-/m1/s1

Standard InChI Key:  OUHGBSZZOWVTDI-AREMUKBSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 638.90

Molecular Weight (Monoisotopic): 637.0615

AlogP: 6.00

#Rotatable Bonds: 12

Polar Surface Area: 126.94

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.89

CX Basic pKa: 8.16

CX LogP: 3.56

CX LogD: 3.50

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -0.66

References

1. Liu L, Yao Z, Wang S, Xie T, Wu G, Zhang H, Zhang P, Wu Y, Yuan H, Sun H..  (2021)  Syntheses, Biological Evaluations, and Mechanistic Studies of Benzo[c][1,2,5]oxadiazole Derivatives as Potent PD-L1 Inhibitors with In Vivo Antitumor Activity.,  64  (12.0): [PMID:34115499] [10.1021/acs.jmedchem.1c00392]

2. 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