Compound 326

Identifiers

Canonical SMILES:

COc1ccc(cc1)-c1sc(nc1C(O)=O)-c1ccc2CCCN(C(=O)Nc3nc4ccccc4s3)c2c1

IUPAC name:

2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-5-(4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid

InChi:

InChI=1S/C28H22N4O4S2/c1-36-19-12-10-17(11-13-19)24-23(26(33)34)30-25(38-24)18-9-8-16-5-4-14-32(21(16)15-18)28(35)31-27-29-20-6-2-3-7-22(20)37-27/h2-3,6-13,15H,4-5,14H2,1H3,(H,33,34)(H,29,31,35)

InChiKey:
```
IUZOFLCDLUXADA-UHFFFAOYSA-N
```

External links

46840790

External search

Bibliography (1)

Publication	Name
Jonathon Bayldon Baell, Chinh Thien Bui, Peter Colman, Danette A. Dudley, Wayne J. Fairbrother, John A. Flygare, Guillaume Laurent Lassene, Chudi Ndubaku, George Nikolakopoulos, Carl Steven Rye, Brad Edmund Sleebs, Brian John Smith, Keith Geoffrey Watson, Steven W. Elmore, Andrew M. Petros, Andrew J. Souers, Genentech, Inc., The Walter And Eliza Hall Institute Of Medical Research, Abbott Laboratories. . Compounds and methods of use None.	71

Publication

Name

Jonathon Bayldon Baell, Chinh Thien Bui, Peter Colman, Danette A. Dudley, Wayne J. Fairbrother, John A. Flygare, Guillaume Laurent Lassene, Chudi Ndubaku, George Nikolakopoulos, Carl Steven Rye, Brad Edmund Sleebs, Brian John Smith, Keith Geoffrey Watson, Steven W. Elmore, Andrew M. Petros, Andrew J. Souers, Genentech, Inc., The Walter And Eliza Hall Institute Of Medical Research, Abbott Laboratories. . Compounds and methods of use None.

Pharmacological data

Biochemical tests	Cellular tests	PK tests	Cytotoxicity tests
2	0	0	0

Targets

PPI family	Best activity	Diseases	MMoA
BCL2-Like / BAX	8.15	cancer	Inhibition

Physicochemical filters

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

	Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
Compliance
MW	542.11 g/mol
HBA	8
HBD	2
HBA + HBD	10
AlogP	6.50
TPSA	104.65
RB	5

Radar chart

Short name	Threshold
MW	≤ 500 g/mol
AlogP	≤ 5
HBD	≤ 5
HBA	≤ 10
TPSA	≤ 140 Å²
RB	≤ 10
ArRing	≤ 4
Fsp3	≥ 0.4
R/S	≥ 1

PCA : iPPI-DB chemical space

PCA : Correlation circle

Efficiencies: iPPI-DB biplot LE versus LLE

Summary

Bibliographic ressources	Biochemical tests	Cellular tests	PK tests	Cytotoxicity tests
1	2	0	0	0

Pharmacological data

Bibliography	Name	Target	Competition	Assay type	Assay name	Cell line	Activity type	Activity
WO2010080478	71	BCL2 P10415		Biochemical assay	Time-Resolved FRET		pKi (inhibition constant, -log10)	6.30
WO2010080478	71	B2CL2 Q92843		Biochemical assay	Time-Resolved FRET		pKi (inhibition constant, -log10)	8.15

Ta	Name	Drugbank ID
0.4650	2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID	DB08657
0.4580	Tozadenant	DB12203
0.4554	SRT-2104	DB12186
0.4515	Alpelisib	DB12015
0.4477	4SC-203	DB12669
0.4224	SAR-125844	DB15382
0.4223	1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA	DB07622
0.4172	1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea	DB07362
0.4102	Quizartinib	DB12874
0.3968	1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea	DB07360
0.3949	Febuxostat	DB04854
0.3907	BMS-986141	DB14942
0.3892	SB-649868	DB14822
0.3871	Lintitript	DB04867
0.3831	2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide	DB07194