Details of the Drug

General Information of Drug (ID: DM29PTO)

• Drug Name: Durhamycin A
• Synonyms: AC1LCSNY

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1285.4
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C62H92O28
  IUPAC Name: [(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[[7-butan-2-yl-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
  Canonical SMILES: CCC(C)C1=C(C2=C(C3=C(CC(C(C3=O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O)C(C(=O)C(C(C)O)O)OC)C=C2C=C1O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O)O)O
  InChI: InChI=1S/C62H92O28/c1-12-22(2)47-36(85-43-18-37(53(70)26(6)80-43)86-41-16-34(65)51(68)24(4)78-41)15-32-13-31-14-33(61(77-11)59(76)50(67)23(3)63)62(58(75)49(31)57(74)48(32)56(47)73)90-46-20-39(55(72)28(8)82-46)88-45-21-40(60(29(9)83-45)84-30(10)64)89-44-19-38(54(71)27(7)81-44)87-42-17-35(66)52(69)25(5)79-42/h13,15,22-29,33-35,37-46,50-55,60-63,65-74H,12,14,16-21H2,1-11H3/t22?,23?,24-,25-,26-,27-,28-,29-,33?,34-,35-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,50?,51-,52-,53-,54-,55-,60+,61?,62?/m1/s1
  InChIKey: GKQPKEYSNFSHDQ-XQGPSDOPSA-N
• Cross-matching ID:
  PubChem CID: 6478419
  TTD ID: D0O7QV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Tat protein (HIV tat)	TTT3ZC9	TAT_HV1H2	Inhibitor	[1]

References

• [1] Durhamycin A, a potent inhibitor of HIV Tat transactivation. J Nat Prod. 2002 Aug;65(8):1091-5.