Details of the Drug

General Information of Drug (ID: DMCALYO)

• Drug Name: 17-desmethoxy-17-aminogeldanamycin
• Synonyms: UNII-SLQ1AJG3VB; SLQ1AJG3VB; 17-Aminogeldanamycin; 17-Amino-17-demethoxygeldanamycin; Geldanamycin, 17-amino-17-demethoxy-; 17-Amino Geldanamycin; SCHEMBL8250568; SCHEMBL16226317; XYFFWTYOFPSZRM-TWNAANEASA-N; DB13023; 1174669-94-3

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 545.6
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C28H39N3O8
  IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-19-amino-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
  Canonical SMILES: C[C@H]1/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=C(C(=C2O)/C=C(\\C[C@@H]([C@@H]1O)OC)/C)N)O)/C)OC)OC(=O)N)\\C
  InChI: InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7-,14-10-,15-8+,17-12+/t16-,21-,22-,24+,26-/m0/s1
  InChIKey: VWTYNHIROMEOBP-PQMSMOMXSA-N
• Cross-matching ID:
  PubChem CID: 91929099
  TTD ID: D05RTH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Heat shock protein 90 alpha (HSP90A)	TT78R5H	HS90A_HUMAN	Inhibitor	[1]

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
Heat shock protein 90 alpha (HSP90A)	DTT	HSP90AA1	3.96E-01	0.18	0.48

References

• [1] Heat shock protein 90: inhibitors in clinical trials. J Med Chem. 2010 Jan 14;53(1):3-17.