Details of the Drug

General Information of Drug (ID: DMOTPJD)

Drug Name

Rockout

Synonyms

3-(Pyridin-4-yl)-1H-indole; 3-(4-Pyridyl)indole; rockout; 3-(pyridin-4-yl)-1H-indole; 7272-84-6; 3-Pyridin-4-yl-1H-indole; 3-(4-Pyridyl)-1H-indole; Rho Kinase Inhibitor III, Rockout; 3-(4-Pyridinyl)-1H-indole; CHEMBL380071; 1H-indole, 3-(4-pyridinyl)-; 3-(4-Pyridyl); Rho kinase inhibitor III; ChemDiv2_000332; AC1LD92F; Oprea1_292323; Oprea1_060403; CBDivE_015772; MLS000029246; SCHEMBL238277; GTPL6032; cid_644354; ZINC80555; CHEBI:93984; DTXSID90349379; 3-(PYRIDIN-4-YL)INDOLE; MolPort-001-899-519; HMS1369P02; HMS3229K13; HMS2280K08; STL331403; IN1125; BDBM50182878; rockout

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)

194.23

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C13H10N2
IUPAC Name: 3-pyridin-4-yl-1H-indole
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C3=CC=NC=C3
InChI: InChI=1S/C13H10N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-9,15H
InChIKey: LLJRXVHJOJRCSM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 644354
ChEBI ID: CHEBI:93984
CAS Number: 7272-84-6
TTD ID: D0L0MJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2)	TTTB4UP	IMDH2_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Phosphorylation and activation of myosin by Rho-associated kinase (Rho-kinase). J Biol Chem. 1996 Aug 23;271(34):20246-9.
2	Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett. 2006 May 1;16(9):2539-42.