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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

466.3

Logarithm of the Partition Coefficient (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
UNII: 980M4N37DH
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.