Details of the Drug

General Information of Drug (ID: DMVY4GN)

Drug Name

Testolactone

Synonyms

Fludestrin; Teolit; Teslac; Teslak; Testolacton; Testolactona; Testolactonum; Testolattone; Bristol Myers SquibbBrand of Testolactone; Testolattone [DCIT]; SQ 9538; Bristol-Myers Squibb Brand of Testolactone; DELTA1-Dehydrotestolactone; DELTA1-Dehydrotestololactone; DELTA1-Testololactone; SQ-9538; TESLAC (TN);Teslac (TN); Testolactona [INN-Spanish]; Testolactone [USAN:INN]; Testolactonum [INN-Latin]; Delta(1)-Dehydrotestolactone; Delta(1)-Testolactone; Delta(1)-Testololactone; Delta(1)-testololactone; Delta-1-testololactone; Testolactone (USP/INN); D-Homo-17A-oxaandrosta-1,4-diene-3,17-dione; D-homo-17a-oxaandrosta-1,4-diene-3,17-dione; (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione; (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione; 1 Dehydrotestolactone; 1,2,3,4,4a,4b,7,9,10,10a-Decahydro-2-hydroxy-2,4b-dimethyl-7-oxo-1-phenanthrenepropionic acid delta-lactone; 1,2-Dehydrotestololactone; 1,2-Didehydrotestololactone; 1,2-didehydrotestololactone; 1-Dehydrotestolactone; 1-Dehydrotestololactone; 1-dehydrotestololactone; 13,17-Secoandrosta-1,4-dien-17-oic acid, 13-hydroxy-3-oxo-, .delta.-lactone; 13,17-Secoandrosta-1,4-dien-17-oic acid, 13-hydroxy-3-oxo-, delta-lactone; 13,17-Secoandrosta-1,4-dien-17-oic acid, 13-hydroxy-3-oxo-, delta-lactone (8CI); 13,17-Secoandrosta-1,4-dien-17-oic acid, 13-hydroxy-3-oxo-, lactone; 13,17-Secoandrosta-1,4-dien-17-oic acid, 13.alpha.-hydroxy-3-oxo-, .delta.-lactone; 13-Hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid .delta.-lactone; 13-Hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone; 13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone; 17a-Oxa-D-homoandrosta-1,4-diene-3,17-dione; 17alpha-Oxo-D-homo-1,4-androstadiene-3,17-dione; 2H-Phenanthro[2,1-b]pyran-2,8(4bH)-dione, 3,4,4a,5,6,10a,10b,11,12,12a-decahydro-10a,12a-dimethyl-, lactone; 3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Approved	[1]
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Therapeutic Class

Anticancer Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

300.4

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 2: low solubility and high permeability [2]
Metabolism: The drug is metabolized via the hepatic []
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 13.88143 micromolar/kg/day [3]
Water Solubility: The ability of drug to dissolve in water is measured as 0.027 mg/mL [2]

Chemical Identifiers

Formula: C19H24O3
IUPAC Name: (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
Canonical SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C
InChI: InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
InChIKey: BPEWUONYVDABNZ-DZBHQSCQSA-N

Cross-matching ID

PubChem CID: 13769
ChEBI ID: CHEBI:9460
CAS Number: 968-93-4
DrugBank ID: DB00894
TTD ID: D0C7JF

Combinatorial Drugs (CBD)

Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[4]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aromatase (CYP19A1)	OTZ6XF74	CP19A_HUMAN	Gene/Protein Processing	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Testolactone (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Carfilzomib	DM48K0X	Major	Additive thrombogenic effects by the combination of Testolactone and Carfilzomib.	Multiple myeloma [2A83]	[6]
Lonafarnib	DMGM2Z6	Moderate	Decreased metabolism of Testolactone caused by Lonafarnib mediated inhibition of CYP450 enzyme.	Premature ageing appearance [LD2B]	[7]
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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: 7303).
2	BDDCS applied to over 900 drugs
3	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
4	Aromatase inhibitors for male infertility. J Urol. 2002 Feb;167(2 Pt 1):624-9.
5	Aromatase inhibitors in precocious puberty: rationale and experience to date. Treat Endocrinol. 2004;3(3):141-51. doi: 10.2165/00024677-200403030-00002.
6	Cerner Multum, Inc. "Australian Product Information.".
7	Product Information. Zokinvy (lonafarnib). Eiger BioPharmaceuticals, Palo Alto, CA.