Details of the Drug

General Information of Drug (ID: DM08VHZ)

Drug Name

Indirubin-5-sulfonate

Synonyms

indirubin-5-sulphonate; CHEMBL1207227; 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID; INR; AC1NRBUE; AC1NZHHM; 1v0o; AC1O8NUW; Indirubin derivative, 20; SCHEMBL490806; BDBM84534; A05-A11B1-I; NSC717821; BDBM50023871; NSC-717821; DB02519; NCI60_040625; 2-oxo-3-(3-oxo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid; (3Z)-2-oxo-3-(3-oxoindolin-2-ylidene)indoline-5-sulfonic acid; (3E)-2-oxo-3-(3-oxo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid; (2Z)-2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid; Indirubin-5-Sulphonate

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

342.3

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H10N2O5S
IUPAC Name: 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonic acid
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)S(=O)(=O)O)O
InChI: InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)
InChIKey: BYYOTMYLPPUWCF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3708
CAS Number: 244021-67-8
TTD ID: D0G2CT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Binder	[1]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[2]
Cyclin-dependent kinase 5 (CDK5)	TTL4Q97	CDK5_HUMAN	Inhibitor	[2]
Glycogen phosphorylase muscle form (GP)	TTZHY6R	PYGM_HUMAN	Inhibitor	[1]
Plasmodium CDK PfPK5 (Malaria PfPK5)	TT9PCE0	CDC2H_PLAFK	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
Glycogen phosphorylase muscle form (GP)	DTT	PYGM	2.69E-01	-0.23	-0.14

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.