Details of the Drug

General Information of Drug (ID: DMTIW6K)

Drug Name

Ro-31-8830

Synonyms

Ro-31-8830; 131848-98-1; 3-(8-((Dimethylamino)methyl)-6,7,8,9-tetrahydropyrido(1,2-a)indol-10-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione; 3-{8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}-4-(1-methyl-1h-indol-3-yl)-1h-pyrrole-2,5-dione; Bisindolylmaleimide deriv. 18b; ACMC-20caiw; Ro 31-8830; AC1L1JKR; AC1Q6PDZ; CHEMBL95925; SCHEMBL5036866; BDBM2705; CTK0H9238; HMS3401J16; HMS3401G14; HSCI1_000347; BIM 11; Bisindolylmaleimide XI, HCl; NCGC00163696-04; NCGC00163696-01; K00206

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

452.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C28H28N4O2
IUPAC Name: 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
Canonical SMILES: CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN(C)C
InChI: InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)
InChIKey: FXGHOAZJQNLNFD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5084
CAS Number: 131848-98-1
TTD ID: D06AHQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein kinase C (PRKC)	TTYVX59	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001273)
2	Oral, anti-inflammatory activity of a potent, selective, protein kinase C inhibitor. Agents Actions. 1992 Sep;37(1-2):85-9.