Details of the Drug

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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.