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) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
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
CHEMBL380071
CAS Number
7272-84-6
TTD ID
D0L0MJ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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) 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.