Details of the Drug

General Information of Drug (ID: DMFZ1YW)

• Drug Name: RO-320432
• Synonyms: ro 32-0432; Ro-32-0432; CHEMBL26501; (S)-3-(8-(Dimethylaminomethyl)-6,7,8,9-tetrahydropyrido(1,2-a)indol-10-yl)-4-(1-methyl-3-indolyl)-1H-pyrrole-2,5-dione hydrochloride; (S)-3-(8-((Dimethylamino)methyl)-6,7,8,9-tetrahydropyrido(1,2-a)indol-10-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrol-2,5-dione; (S)-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; 151342-35-7; 1H-Pyrrole-2,5-dione, 3-(8-((dimethylamino)methyl)-6,7,8,9-tetrahydropyrido(1,2-a)in
• Drug Type: Small molecular drug
• #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-[(8S)-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=C5C[C@H](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)/t17-/m0/s1
  InChIKey: FXGHOAZJQNLNFD-KRWDZBQOSA-N
• Cross-matching ID:
  PubChem CID: 127757
  CAS Number: 151342-35-7
  TTD ID: D0R5ZR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[1]
Protein kinase C alpha (PRKCA)	TTFJ8Q1	KPCA_HUMAN	Inhibitor	[2]
Protein kinase C beta (PRKCB)	TTYPXQF	KPCB_HUMAN	Inhibitor	[2]
Protein kinase C delta (PRKCD)	TT9WJ8U	KPCD_HUMAN	Inhibitor	[2]
Protein kinase C epsilon (PRKCE)	TTBZ7OD	KPCE_HUMAN	Inhibitor	[2]
Protein kinase C gamma (PRKCG)	TTRFOXJ	KPCG_HUMAN	Inhibitor	[2]
Protein kinase C theta (PRKCQ)	TT8QL1J	KPCT_HUMAN	Inhibitor	[2]
Protein kinase C zeta (PRKCZ)	TTUWGRA	KPCZ_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Protein kinase C zeta (PRKCZ)	DTT	PRKCZ	5.78E-42	0.75	0.9
Protein kinase C gamma (PRKCG)	DTT	PRKCG	5.25E-10	-0.07	-0.35
Protein kinase C epsilon (PRKCE)	DTT	PRKCE	8.86E-15	-0.17	-0.53
Protein kinase C delta (PRKCD)	DTT	PRKCD	1.25E-22	0.59	0.82
Protein kinase C theta (PRKCQ)	DTT	PRKCQ	6.55E-09	0.05	0.16

References

• [1] Discovery of potent and bioavailable GSK-3beta inhibitors. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1693-6.
• [2] Bisindolylmaleimide inhibitors of protein kinase C. Further conformational restriction of a tertiary amine side chain, Bioorg. Med. Chem. Lett. 4(11):1303-1308 (1994).