Details of the Drug

General Information of Drug (ID: DMPJAKL)

Drug Name

(Z)-5-Amino-3-(4-methoxybenzylidene)indolin-2-one

Synonyms

CHEMBL591696; (3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE; 2x2l; (Z)-5-Amino-3-(4-methoxybenzylidene)indolin-2-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

266.29

Topological Polar Surface Area (xlogp)

2.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H14N2O2
IUPAC Name: (3Z)-5-amino-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
Canonical SMILES: COC1=CC=C(C=C1)/C=C\\2/C3=C(C=CC(=C3)N)NC2=O
InChI: InChI=1S/C16H14N2O2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,17H2,1H3,(H,18,19)/b14-8-
InChIKey: DYCBCUFDDRQCID-ZSOIEALJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Ret (RET)	DTT	RET	9.18E-01	-0.36	-0.48

Molecular Expression Atlas (MEA)

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References

1	Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors. Bioorg Med Chem. 2010 Feb 15;18(4):1482-96.
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
3	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.
4	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
6	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: 2185).
7	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8	Clinical pipeline report, company report or official report of Turning Point Therapeutics.
9	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)