Details of the Drug

General Information of Drug (ID: DM8T7CG)

Drug Name

tetronothiodin

Synonyms

Tetronothiodin; CHEMBL3576924; 139643-79-1; GTPL910; BDBM50088529; 3a,4,5,8,9,10,15,15a,18,19,23,23a-Dodecahydro-9,24-dihydroxy-4,17,18-trimethyl-alpha,21,23-trioxo-3H,21H-19a,22-metheno-1H-thieno(3,4-e)(1)benzoxacycloeicosin-3-acetic acid; 2-[(8Z,10E,15E)-13,26-dihydroxy-3,4,18-trimethyl-24,28-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0^{1,6}.0^{19,23}]octacosa-4,8,10,15,25-pentaen-20-yl]-2-oxoacetic acid; 3H,21H-19a,22-Metheno-1H-thieno(3,4-e)(1)benzoxacycloeicosin-3-acetic acid, 3a,4,5,8,9,10,15,15a,18,19,23,23a-do

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)

570.7

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C31H38O8S
IUPAC Name: 2-[(8E,10E,15E)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.01,6.019,23]octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetic acid
Canonical SMILES: CC1C/C=C/CC(C/C=C/C=C/CC2C=C(C(CC23C(=C(C(=O)C4C1C(SC4)C(=O)C(=O)O)C(=O)O3)O)C)C)O
InChI: InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)/b6-4+,7-5+,9-8+
InChIKey: WWHAZVYADWRKPA-SFYXYOTASA-N

Cross-matching ID

PubChem CID: 54695534
CAS Number: 139643-79-1
TTD ID: D0R4TA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Antagonist	[2]

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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
Gastrin/cholecystokinin type B receptor (CCKBR)	DTT	CCKBR	6.53E-01	1.00E-03	4.05E-03

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Tetronothiodin, a novel CCKB receptor ligand, antagonizes cholecystokinin-induced Ca2+ mobilization in a pituitary cell line. Eur J Pharmacol. 1992 Oct 6;221(1):99-105.
2	Species specificity of pharmacological characteristics of CCK-B receptors. Neurosci Lett. 1993 Aug 6;158(1):1-4.