Compound 2210

Canonical SMILES:

Cc1ccc(cc1)C1C2=C(COC2=O)Nc2c1c(=O)[nH]c(=O)n2C1CC1

IUPAC name:

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

InChi:

InChI=1S/C19H17N3O4/c1-9-2-4-10(5-3-9)13-14-12(8-26-18(14)24)20-16-15(13)17(23)21-19(25)22(16)11-6-7-11/h2-5,11,13,20H,6-8H2,1H3,(H,21,23,25)

137632087

CHEMBL4066935

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 3i

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

PPI family	Best activity	Diseases	MMoA

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	-

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

Bibliography	Name	Target	Competition	Assay type	Assay name	Cell line	Activity type	Activity

Ta	Name	Drugbank ID
0.3902	5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid	DB04266
0.3857	Lercanidipine	DB00528
0.3741	Manidipine	DB09238
0.3737	Benidipine	DB09231
0.3719	LY249543	DB04322
0.3719	Lometrexol	DB12769
0.3690	Barnidipine	DB09227
0.3684	Niguldipine	DB09239
0.3684	Dexniguldipine	DB14068
0.3640	(S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid	DB03240
0.3630	Azelnidipine	DB09230
0.3628	Cronidipine	DB09233
0.3625	Mavacamten	DB14921
0.3607	Nicardipine	DB00622
0.3603	IQP-0528	DB14888