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]
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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

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 Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.