Details of the Drug

General Information of Drug (ID: DMN53M4)

Drug Name
LY-326449
Synonyms LY-326449; CHEMBL292495; BDBM50052039; 3,4-[[(S)-3-Oxa-4-(hydroxymethyl)hexane-1,6-diyl]bis(1H-indole-1,3-diyl)]-3-pyrroline-2,5-dione
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) 441.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H23N3O4
IUPAC Name
(18S)-18-(hydroxymethyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
Canonical SMILES
C1CN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO[C@@H]1CO)C6=CC=CC=C65)C(=O)NC4=O
InChI
InChI=1S/C26H23N3O4/c30-15-16-9-10-28-13-19(17-5-1-3-7-21(17)28)23-24(26(32)27-25(23)31)20-14-29(11-12-33-16)22-8-4-2-6-18(20)22/h1-8,13-14,16,30H,9-12,15H2,(H,27,31,32)/t16-/m0/s1
InChIKey
BGVKOUSMQGMSDY-INIZCTEOSA-N
Cross-matching ID
PubChem CID
10455969
ChEBI ID
CHEMBL292495
TTD ID
D06ZCX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PKC-delta messenger RNA (PRKCD mRNA) TT7A1BO KPCD_HUMAN Inhibitor [1]
PKC-eta messenger RNA (PRKCH mRNA) TTONI0R KPCL_HUMAN Inhibitor [1]
PKC-zeta messenger RNA (PRKCZ mRNA) TTBSN0L KPCZ_HUMAN Inhibitor [1]
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]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 (S)-13-[(dimethylamino)methyl]-10,11,14,15-tetrahydro-4,9:16, 21-dimetheno-1H, 13H-dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecene-1,3(2H... J Med Chem. 1996 Jul 5;39(14):2664-71.