Details of the Drug

General Information of Drug (ID: DMRDY0G)

• Drug Name: ACV-1

Indication

Disease Entry	ICD 11	Status	REF
Neuropathic pain	8E43.0	Phase 1	[1]

• Therapeutic Class: Analgesics
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1807
  Logarithm of the Partition Coefficient (xlogp); -10.6
  Rotatable Bond Count (rotbonds); 24
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 32
• Chemical Identifiers:
  Formula: C71H103N23O25S4
  IUPAC Name: 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-6-carbamoyl-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-4-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
  Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N2)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC5=CNC=N5)CC(=O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N)N)CC(=O)O)CO)C(=O)N
  InChI: InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1
  InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
• Cross-matching ID:
  PubChem CID: 90488812
  ChEBI ID: CHEMBL3104237
  CAS Number: 467428-30-4
  UNII: 5U5J1KR8NU
  DrugBank ID: DB05724
  TTD ID: D00WPT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-10 (CHRNA10)	TTJ49OM	ACH10_HUMAN	Modulator	[2]

References

• [1] Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.
• [2] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.