General Information of Drug (ID: DME25TI)

Drug Name
Prosaptide TX14(A)
Synonyms Prosaptide; TX-14(A)
Indication
Disease Entry ICD 11 Status REF
Neuropathic pain 8E43.0 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1579.7
Logarithm of the Partition Coefficient (xlogp) -5.9
Rotatable Bond Count (rotbonds) 51
Hydrogen Bond Donor Count (hbonddonor) 23
Hydrogen Bond Acceptor Count (hbondacc) 27
Chemical Identifiers
Formula
C69H110N16O26
IUPAC Name
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C69H110N16O26/c1-13-31(7)53(66(107)80-41(23-29(3)4)61(102)82-46(69(110)111)25-37-15-17-38(88)18-16-37)83-59(100)40(20-22-50(93)94)75-58(99)39(19-21-49(91)92)76-68(109)55(36(12)87)85-57(98)34(10)73-60(101)43(26-47(70)89)78-62(103)44(27-48(71)90)79-63(104)45(28-51(95)96)81-67(108)54(32(8)14-2)84-64(105)42(24-30(5)6)77-56(97)33(9)74-65(106)52(72)35(11)86/h15-18,29-36,39-46,52-55,86-88H,13-14,19-28,72H2,1-12H3,(H2,70,89)(H2,71,90)(H,73,101)(H,74,106)(H,75,99)(H,76,109)(H,77,97)(H,78,103)(H,79,104)(H,80,107)(H,81,108)(H,82,102)(H,83,100)(H,84,105)(H,85,98)(H,91,92)(H,93,94)(H,95,96)(H,110,111)/t31-,32-,33+,34-,35+,36+,39-,40-,41-,42-,43-,44-,45-,46-,52-,53-,54-,55-/m0/s1
InChIKey
SMUKRAODILXPSW-SRWCCNGVSA-N
Cross-matching ID
PubChem CID
16197909
TTD ID
D0UK1Q

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Receptor unspecific (Rec) TTDB5IS NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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: 6067).
2 Central action of prosaptide TX14(A) against gp120-induced allodynia in rats. European Journal of Pain Volume 12, Issue 1, January 2008, Pages 76-81.