Details of the Drug

General Information of Drug (ID: DMM02VJ)

Drug Name
JI-101
Synonyms
JI-101; 900573-88-8; CGI-1842; UNII-980M4N37DH; 980M4N37DH; 1-(1-((2-AMINOPYRIDIN-4-YL)METHYL)-1H-INDOL-4-YL)-3-(5-BROMO-2-METHOXYPHENYL)UREA; SCHEMBL5585996; CHEMBL3545155; MolPort-044-567-620; BCP16892; EX-A2371; JI 101; ZINC38255464; AKOS030526978; SB16904; DB12744; CS-5636; Urea, N-(1-((2-amino-4-pyridinyl)methyl)-1H-indol-4-yl)-N'-(5-bromo-2-methoxyphenyl)-; KB-77988; HY-16265
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 466.3
Topological Polar Surface Area (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H20BrN5O2
IUPAC Name
1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
Canonical SMILES
COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
InChI
InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
InChIKey
ZXBFYBLSJMEBEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11691242
CAS Number
900573-88-8
DrugBank ID
DB12744
TTD ID
D0Z7IW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Erbb4 tyrosine kinase receptor (Erbb-4) TT0JESD ERBB4_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Erbb4 tyrosine kinase receptor (Erbb-4) DTT ERBB4 7.08E-23 -0.51 -1.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Therapeutic targeting of EPH receptors and their ligands. Nat Rev Drug Discov. 2014 Jan;13(1):39-62.
2 A pilot study of JI-101, an inhibitor of VEGFR-2, PDGFR-, and EphB4 receptors, in combination with everolimus and as a single agent in an ovarian cancer expansion cohort.Invest New Drugs.2015 Dec;33(6):1217-24.
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7422).
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1799).
5 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
6 National Cancer Institute Drug Dictionary (drug id 596693).
7 Discovery of a series of 2,5-diaminopyrimidine covalent irreversible inhibitors of Bruton's tyrosine kinase with in vivo antitumor activity. J Med Chem. 2014 Jun 26;57(12):5112-28.
8 Tyrosine kinase inhibitors. 19. 6-Alkynamides of 4-anilinoquinazolines and 4-anilinopyrido[3,4-d]pyrimidines as irreversible inhibitors of the erbB... J Med Chem. 2006 Feb 23;49(4):1475-85.