iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1788

Identifiers

  • Common name: LP99
  • Canonical SMILES: 
    CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c1ccc(Cl)cc1)c1ccc2c(C)cc(=O)n(C)c2c1
  • IUPAC name: 
    N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
  • InChi: 
    InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1
  • InChiKey: 
    LVDRREOUMKACNJ-BKMJKUGQSA-N

External links


91827372
CHEMBL3753082
6B2

External search

Bibliography (1)

Publication Name
Wang Na, Li Fudong, Bao Hongyu, Li Jie, Wu Jihui, Ruan Ke. . NMR Fragment Screening Hit Induces Plasticity of BRD7/9 Bromodomains ChemBioChem. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.00 hepatocellular clear cell carcinoma , non-small cell lung carcinoma (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 515.16 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.45
TPSA 86.79
RB 5
Radar chart
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1002/cbic.201600184 6 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.5349 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758
0.4957 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4663 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone DB01836
0.4592 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE DB07934
0.4581 OPC-51803 DB05838
0.4522 Pagoclone DB04903
0.4521 Linrodostat DB14986
0.4510 Ombitasvir DB09296
0.4475 ABC-294640 DB12764
0.4470 Acyline DB11906
0.4466 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE DB08745
0.4465 Capivasertib DB12218
0.4460 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide DB07608
0.4417 Degarelix DB06699
0.4409 Ivosidenib DB14568