Details of the Drug

General Information of Drug (ID: DMG5OZP)

Drug Name

Fascaplysin

Synonyms

Pyrido[1,2-a:3,4-b']diindol-5-ium,12,13-dihydro-13-oxo-, chloride; GNF-PF-1458; ACMC-20bu3v; AC1L2JLY; AC1Q6JA3; SCHEMBL1728912; CHEMBL602937; GTPL5969; BDBM59087; CTK4A8872; CHEBI:93765; ZINC1616841; pyrido[1,2-a:3,4-b']diindol-5-ium, 12,13-dihydro-13-oxo-; HSCI1_000331; NCGC00346951-01; CJ-26101; BRD-K13287209-003-03-2; BRD-K13287209-311-02-1; BRD-K13287209-311-01-3; BRD-K13287209-003-02-4; BRD-K13287209-003-01-6

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

306.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

0

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C18H11ClN2O
IUPAC Name: 3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-20-one;chloride
Canonical SMILES: C1=CC=C2C(=C1)C3=C(N2)C4=[N+](C=C3)C5=CC=CC=C5C4=O.[Cl-]
InChI: InChI=1S/C18H10N2O.ClH/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20;/h1-10H;1H
InChIKey: PWUOOJVYZQILBG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 73292
CAS Number: 114719-57-2
TTD ID: D09OAH

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 4 (CDK4)	TT0PG8F	CDK4_HUMAN	Inhibitor	[2]
Cyclin-dependent kinase 6 (CDK6)	TTO0FDJ	CDK6_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
72 kDa type IV collagenase (MMP2)	OT5NIWA2	MMP2_HUMAN	Gene/Protein Processing	[3]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Protein Interaction/Cellular Processes	[3]
Cyclin-dependent kinase 2 (CDK2)	OTB5DYYZ	CDK2_HUMAN	Gene/Protein Processing	[3]
Eukaryotic translation initiation factor 4E (EIF4E)	OTDAWNLA	IF4E_HUMAN	Post-Translational Modifications	[3]
Hypoxia-inducible factor 1-alpha (HIF1A)	OTADSC03	HIF1A_HUMAN	Gene/Protein Processing	[3]
Matrix metalloproteinase-9 (MMP9)	OTB2QDAV	MMP9_HUMAN	Gene/Protein Processing	[3]
Nitric oxide synthase 3 (NOS3)	OTLDT7NR	NOS3_HUMAN	Gene/Protein Processing	[3]
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PIK3CA)	OTTOMI8J	PK3CA_HUMAN	Gene/Protein Processing	[3]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[3]
RAC-alpha serine/threonine-protein kinase (AKT1)	OT8H2YY7	AKT1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Cyclin-dependent kinase 4 (CDK4)	DTT	CDK4	3.30E-72	0.65	2.39

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5969).
2	Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.
3	A marine sponge alkaloid derivative 4-chloro fascaplysin inhibits tumor growth and VEGF mediated angiogenesis by disrupting PI3K/Akt/mTOR signaling cascade. Chem Biol Interact. 2017 Sep 25;275:47-60.