Details of the Drug

General Information of Drug (ID: DMM20PI)

Drug Name
LY-317644
Synonyms LY-317644; CHEMBL294120; BDBM50285193
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 455.5
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H25N3O4
IUPAC Name
17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione
Canonical SMILES
C1CN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCC(OC1)CO)C6=CC=CC=C65)C(=O)NC4=O
InChI
InChI=1S/C27H25N3O4/c31-16-17-10-12-30-15-21(19-7-2-4-9-23(19)30)25-24(26(32)28-27(25)33)20-14-29(11-5-13-34-17)22-8-3-1-6-18(20)22/h1-4,6-9,14-15,17,31H,5,10-13,16H2,(H,28,32,33)
InChIKey
XIFXMAQLEGCDQV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15391529
ChEBI ID
CHEMBL294120
TTD ID
D0X0HN
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase C alpha (PRKCA) TTFJ8Q1 KPCA_HUMAN Inhibitor [1]
Protein kinase C beta (PRKCB) TTYPXQF KPCB_HUMAN Inhibitor [1]
Protein kinase C delta (PRKCD) TT9WJ8U KPCD_HUMAN Inhibitor [1]
Protein kinase C epsilon (PRKCE) TTBZ7OD KPCE_HUMAN Inhibitor [1]
Protein kinase C gamma (PRKCG) TTRFOXJ KPCG_HUMAN Inhibitor [1]
Protein kinase C theta (PRKCQ) TT8QL1J KPCT_HUMAN Inhibitor [1]
Protein kinase C zeta (PRKCZ) TTUWGRA KPCZ_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis of bisindolylmaleimide macrocycles, Bioorg. Med. Chem. Lett. 5(18):2093-2096 (1995).