Drug Information
| Drug General Information | |||||
|---|---|---|---|---|---|
| Drug ID |
DX2SMH
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| Drug Name |
CHEMBL1172428
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| Synonyms |
(6R,9S,12S,15R,18S,21S,24S,27S)-12-((1H-imidazol-5-yl)methyl)-21-((1H-indol-3-yl)methyl)-27-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-9-benzyl-24-butyl-18-(3-guanidinopropyl)-1-(4-hydroxy-2,6-dimethylphenyl)-6-methyl-15-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25-octaoxo-3,5,8,11,14,17,20,23,26-nonaazanonacosan-29-oic acid
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| Indication | Discovery agent | Investigative | [1587926] | ||
| Formula |
C78H95N17O13
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc7c(C)cc(O)cc7C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc8ccccc8)C(=O)N
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| InChI |
InChI=1S/C78H95N17O13/c1-5-6-25-59(71(102)95-66(40-67(97)98)77(108)90-61(68(80)99)34-47-18-9-7-10-19-47)88-75(106)64(37-52-41-85-58-26-16-15-24-55(52)58)93-72(103)60(27-17-30-84-78(81)82)89-73(104)63(36-49-28-29-50-22-13-14-23-51(50)33-49)92-76(107)65(38-53-42-83-43-86-53)94-74(105)62(35-48-20-11-8-12-21-48)91-69(100)46(4)87-70(101)57(79)39-56-44(2)31-54(96)32-45(56)3/h7-16,18-24,26,28-29,31-33,41-43,46,57,59-66,85,96H,5-6,17,25,27,30,34-40,79H2,1-4H3,(H2,80,99)(H,83,86)(H,87,101)(H,88,106)(H,89,104)(H,90,108)(H,91,100)(H,92,107)(H,93,103)(H,94,105)(H,95,102)(H,97,98)(H4,81,82,84)/t46-,57+,59+,60+,61+,62+,63-,64+,65+,66+/m1/s1
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| InChIKey |
JMDKMESJXNSGPX-PVDMSZGWSA-N
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| Target and Pathway | |||||
| Target(s) | Gastrin/cholecystokinin type B receptor | Target Info | [1587926] | ||
| Cholecystokinin receptor type A | Target Info | [1587926] | |||
| PANTHER Pathway | CCKR signaling map ST | ||||
| PathWhiz Pathway | Gastric Acid Production | ||||
| References | |||||
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