General Information of the Compound
| Compound ID |
CP0906752
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,2',2''-(10-(2-((R)-1-((S)-1-((S)-1-((S)-2-((S)-1-(((S)-1-((S)-1-((S)-1-amino-3-(naphthalen-1-yl)-1-oxopropan-2-ylamino)-3-carboxy-1-oxopropan-2-ylamino)-1-oxohexan-2-yl)(methyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C73H96N14O20
|
||||||||||||||||||
| Molecular Weight |
1489.649
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C73H96N14O20/c1-4-5-18-58(70(104)79-55(38-62(92)93)69(103)78-54(66(74)100)36-47-14-10-13-46-12-6-7-15-50(46)47)82(3)72(106)57(37-48-39-75-52-17-9-8-16-51(48)52)81-71(105)59-19-11-26-87(59)73(107)56(35-45-20-22-49(88)23-21-45)80-67(101)44(2)76-68(102)53(24-25-61(90)91)77-60(89)40-83-27-29-84(41-63(94)95)31-33-86(43-65(98)99)34-32-85(30-28-83)42-64(96)97/h6-10,12-17,20-23,39,44,53-59,75,88H,4-5,11,18-19,24-38,40-43H2,1-3H3,(H2,74,100)(H,76,102)(H,77,89)(H,78,103)(H,79,104)(H,80,101)(H,81,105)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t44-,53+,54-,55-,56-,57-,58-,59-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HWGZSWNNZSPKNV-LKARYRLESA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02587, Gastrin/cholecystokinin type B receptor
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor