Details of the Drug

General Information of Drug (ID: DMMPOEK)

Drug Name

alpha-ergocryptine

Synonyms

Ergocryptine; alpha-Ergocryptine; Ergocryptine-alpha; 511-09-1; UNII-6WFB60157B; alpha-Ergokryptine; NSC 169479; CHEMBL1403281; CHEBI:10276; YDOTUXAWKBPQJW-NSLWYYNWSA-N; 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione; 6WFB60157B; EINECS 208-121-2; 12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione; 12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman; BRN 0078810; 12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione

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): 1

Molecular Weight (mw)

575.7

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C32H41N5O5
IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Canonical SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
InChIKey: YDOTUXAWKBPQJW-NSLWYYNWSA-N

Cross-matching ID

PubChem CID: 134551
ChEBI ID: CHEBI:10276
CAS Number: 511-09-1
TTD ID: D06PXY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 6 receptor (HTR6)	TTJS8PY	5HT6R_HUMAN	Antagonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
5-HT 6 receptor (HTR6)	DTT	HTR6	1.23E-05	-0.12	-0.71

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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: 271).
2	Identification of residues in transmembrane regions III and VI that contribute to the ligand binding site of the serotonin 5-HT6 receptor. J Neurochem. 1998 Nov;71(5):2169-77.
3	Cytotoxicity and accumulation of ergot alkaloids in human primary cells. Toxicology. 2011 Apr 11;282(3):112-21. doi: 10.1016/j.tox.2011.01.019. Epub 2011 Feb 2.