Details of the Drug

General Information of Drug (ID: DM3DUHL)

• Drug Name: TESTOSTERONE BUCICLATE
• Synonyms: CDB-1781; Testosterone buciclate; Testosterone trans-4-n-butylcyclohexylcarboxylate; [17beta(trans)]-(4-Butylcyclohexylcarbonyloxy)androst-4-en-3-one; 20 Aet-1

Indication

Disease Entry	ICD 11	Status	REF
Contraception	QA21	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 454.7
  Logarithm of the Partition Coefficient (xlogp); 7.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C30H46O3
  IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate
  Canonical SMILES: CCCCC1CCC(CC1)C(=O)O[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C
  InChI: InChI=1S/C30H46O3/c1-4-5-6-20-7-9-21(10-8-20)28(32)33-27-14-13-25-24-12-11-22-19-23(31)15-17-29(22,2)26(24)16-18-30(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20?,21?,24-,25-,26-,27-,29-,30-/m0/s1
  InChIKey: ODZDZTOROXGJAV-IRWJKHRASA-N
• Cross-matching ID:
  PubChem CID: 114819
  CAS Number: 105165-22-8
  TTD ID: D05VNP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor (AR)	TTS64P2	ANDR_HUMAN	Agonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Contraception
• ICD Disease Classification: QA21

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Androgen receptor (AR)	DTT	AR	2.13E-01	-0.07	-0.11

References

• [1] Testosterone buciclate (20 Aet-1) in hypogonadal men: pharmacokinetics and pharmacodynamics of the new long-acting androgen ester. J Clin Endocrinol Metab. 1992 Nov;75(5):1204-10.
• [2] Evidence for a role of testosterone-androgen receptor interactions in mediating masculine sexual behavior in male rats. Endocrinology. 1989 Feb;124(2):618-26.