Details of the Drug

General Information of Drug (ID: DMADYF7)

Drug Name

CGX-1160

Indication

Disease Entry	ICD 11	Status	REF
Acute or chronic pain	MG30-MG31	Terminated	[1]
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Therapeutic Class

Analgesics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2038.2

Logarithm of the Partition Coefficient (xlogp)

-15.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C89H144N20O34
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
Canonical SMILES: C[C@@H]([C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)CN[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCC(=O)N3)OC4CC(C(C(C4NC(=O)C)O[C@@H]5C[C@H]([C@H]([C@H]([C@@H]5O)O)O)CO)O)CO
InChI: InChI=1S/C89H144N20O34/c1-41(2)29-57(89(140)141)106-86(137)69(42(3)4)94-34-49(30-46-16-18-50(115)19-17-46)98-85(136)60-15-12-28-109(60)88(139)55(14-9-11-27-91)104-79(130)51(13-8-10-26-90)103-87(138)70(44(6)142-61-31-48(38-111)73(125)76(71(61)97-45(7)114)143-62-32-47(37-110)72(124)75(127)74(62)126)108-77(128)43(5)96-82(133)56(33-63(92)116)105-83(134)58(39-112)100-66(119)36-93-65(118)35-95-78(129)52(21-24-67(120)121)101-81(132)54(22-25-68(122)123)102-84(135)59(40-113)107-80(131)53-20-23-64(117)99-53/h16-19,41-44,47-49,51-62,69-76,94,110-113,115,124-127H,8-15,20-40,90-91H2,1-7H3,(H2,92,116)(H,93,118)(H,95,129)(H,96,133)(H,97,114)(H,98,136)(H,99,117)(H,100,119)(H,101,132)(H,102,135)(H,103,138)(H,104,130)(H,105,134)(H,106,137)(H,107,131)(H,108,128)(H,120,121)(H,122,123)(H,140,141)/t43-,44-,47-,48?,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61?,62+,69-,70+,71?,72+,73?,74+,75+,76?/m0/s1
InChIKey: BDYYRSHYAJPHLA-CDMGOGEFSA-N

Cross-matching ID

PubChem CID: 56603671
TTD ID: D08ZIH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neurotensin receptor type 1 (NTSR1)	TTTUMEP	NTR1_HUMAN	Agonist	[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: 1575).
2	Clinical status of anti-cancer agents derived from marine sources. Anticancer Agents Med Chem. 2008 Aug;8(6):603-17.