Details of the Drug

General Information of Drug (ID: DM27WDP)

Drug Name

(Z)-3-((1H-pyrrol-2-yl)methylene)indolin-2-one

Synonyms

oxindole i; CHEMBL86755; 3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydroindol-2-one; oxindole 1; AC1NZGXV; K00027; (Z)-3-((1H-pyrrol-2-yl)methylene)indolin-2-one; Indolinone based inhibitor, 1; SCHEMBL1162655; SCHEMBL13819612; BDBM17015; MolPort-023-197-743; SEZFNTZQMWJIAI-FLIBITNWSA-N; ZINC3874586; HSCI1_000049; NCGC00343760-01; BRD-K51816706-001-01-7; (3Z)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one; 3-[(1H-Pyrrole-2-yl)methylene]-1H-indole-2(3H)-one; Z-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-indol-2-one; Oxindole I

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)

210.23

Topological Polar Surface Area (xlogp)

1.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C13H10N2O
IUPAC Name: (3Z)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Canonical SMILES: C1=CC=C2C(=C1)/C(=C/C3=CC=CN3)/C(=O)N2
InChI: InChI=1S/C13H10N2O/c16-13-11(8-9-4-3-7-14-9)10-5-1-2-6-12(10)15-13/h1-8,14H,(H,15,16)/b11-8-
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N

Cross-matching ID

PubChem CID: 5908088
TTD ID: D00ATA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PDK-1 messenger RNA (PDK-1 mRNA)	TTYMGWX	PDPK1_HUMAN	Inhibitor	[1]
Proto-oncogene c-Ret (RET)	TT4DXQT	RET_HUMAN	Inhibitor	[2]
RAC-alpha serine/threonine-protein kinase (AKT1)	TTWTSCV	AKT1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: design, synthesis and biological activity. Bioorg Med Chem Lett. 2007 Jul 15;17(14):3814-8.
2	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.
3	Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1353-7.
4	US patent application no. 6,124,272, Antisense modulation of PDK-1 expression.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
6	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.
7	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
8	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
9	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).
10	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
11	Clinical pipeline report, company report or official report of Turning Point Therapeutics.
12	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
13	Pre-clinical and Clinical Safety Studies of CMX-2043: a cytoprotective lipoic acid analogue for ischaemia-reperfusion injury. Basic Clin Pharmacol Toxicol. 2014 Nov;115(5):456-64.
14	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
15	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: 1479).
16	CenterWatch. Drugs in Clinical Trials Database. CenterWatch. 2008.