Compound 2217

Identifiers

Canonical SMILES:

CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)N(Cc1ccccc1)C3

IUPAC name:

5-benzyl-13-ethyl-8-(4-methylphenyl)-2,5,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione

InChi:

InChI=1S/C25H24N4O3/c1-3-29-22-21(23(30)27-25(29)32)19(17-11-9-15(2)10-12-17)20-18(26-22)14-28(24(20)31)13-16-7-5-4-6-8-16/h4-12,19,26H,3,13-14H2,1-2H3,(H,27,30,32)

InChiKey:
```
ZBRDRGVJFCJFQS-UHFFFAOYSA-N
```

External links

137632577

CHEMBL4065286

External search

Bibliography (1)

Publication	Name
Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK. . BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. Journal of medicinal chemistry.	Compound 3p

Pharmacological data

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

Targets

PPI family	Best activity	Diseases	MMoA
Bromodomain / Histone	6.72	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	428.18 g/mol
HBA	7
HBD	2
HBA + HBD	9
AlogP	2.31
TPSA	81.75
RB	4

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	1	0	0

Pharmacological data

Bibliography	Name	Target	Competition	Assay type	Assay name	Cell line	Activity type	Activity
28535045	Compound 3p	BRD4 O60885	H4 P62805	Biochemical assay	Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy		pKi (inhibition constant, -log10)	6.72
28535045	Compound 3p	BRD4 O60885	H4 P62805	Biochemical assay	Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy		pKi (inhibition constant, -log10)	6.64
28535045	Compound 3p	BRD4 O60885	H4 P62805	Cellular assay	Reduction in cell viability after 72 hrs by MTT assay	MM1S cells	pIC50 (half maximal inhibitory concentration, -log10)	5.68

Ta	Name	Drugbank ID
0.4361	Alogliptin	DB06203
0.4317	BMS-394136	DB12067
0.4218	Trelagliptin	DB15323
0.4155	LY249543	DB04322
0.4155	Lometrexol	DB12769
0.3852	Mavacamten	DB14921
0.3689	Darapladib	DB06311
0.3656	IQP-0528	DB14888
0.3650	AMG-510	DB15569
0.3636	2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE	DB08743
0.3604	Pelitrexol	DB12757
0.3581	Tasosartan	DB01349
0.3538	(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one	DB08747
0.3508	Urapidil	DB12661
0.3500	5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid	DB04266