iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2317

Identifiers

  • Common name: UNC0638
  • Canonical SMILES: 
    COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
  • IUPAC name: 
    2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine
  • InChi: 
    InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
  • InChiKey: 
    QOECJCJVIMVJGX-UHFFFAOYSA-N

External links


46224516
CHEMBL1231795
CIQ

External search

Bibliography (1)

Publication Name
Xiong Yan, Greschik Holger, Johansson Catrine, Seifert Ludwig, Bacher Johannes, Park Kwang-su, Babault Nicolas, Martini Michael, Fagan Vincent, Li Fengling, Chau Irene, Christott Thomas, Dilworth David, Barsyte-Lovejoy Dalia, Vedadi Masoud, Arrowsmith Cheryl H., Brennan Paul, Fedorov Oleg, Jung Manfred, Farnie Gillian, Liu Jing, Oppermann Udo, Schüle Roland, Jin Jian. . Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1) Journal of Medicinal Chemistry. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SPIN1 / H3 5.49 ovarian cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 509.37 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.95
TPSA 65.15
RB 10
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.9b00522 1 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay AlphaLISA pIC50 (half maximal inhibitory concentration, -log10) 5.49
10.1021/acs.jmedchem.9b00522 1 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.13
Ta Structure Name Drugbank ID
0.6471 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE DB08389
0.6176 Tandutinib DB05465
0.5843 Vandetanib DB05294
0.5706 Sapitinib DB12183
0.5580 Poziotinib DB12114
0.5562 Gefitinib DB00317
0.5544 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine DB07249
0.5537 Tesevatinib DB11973
0.5318 CUDC-101 DB12174
0.5172 Alfuzosin DB00346
0.5078 PQ-10 DB08391
0.5029 ZK-806711 DB03373
0.5000 4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline DB03365
0.5000 Bunazosin DB12230
0.4969 Erlotinib DB00530