General Information of the Compound
Compound ID
CP0404488
Compound Name
CFGGFTGARKCARK
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Structure
Formula
C64H103N23O15S2
Molecular Weight
1498.808
Canonical SMILES
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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InChI
InChI=1S/C64H103N23O15S2/c1-35-53(93)82-44(23-15-27-74-64(71)72)58(98)84-42(21-11-13-25-66)59(99)86-47(61(101)79-36(2)54(94)83-43(22-14-26-73-63(69)70)57(97)81-41(52(68)92)20-10-12-24-65)34-104-103-33-40(67)55(95)85-45(28-38-16-6-4-7-17-38)56(96)76-30-48(89)75-31-50(91)80-46(29-39-18-8-5-9-19-39)60(100)87-51(37(3)88)62(102)77-32-49(90)78-35/h4-9,16-19,35-37,40-47,51,88H,10-15,20-34,65-67H2,1-3H3,(H2,68,92)(H,75,89)(H,76,96)(H,77,102)(H,78,90)(H,79,101)(H,80,91)(H,81,97)(H,82,93)(H,83,94)(H,84,98)(H,85,95)(H,86,99)(H,87,100)(H4,69,70,73)(H4,71,72,74)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
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InChIKey
XNBSEJMSOXMIPH-HAWNEHGESA-N
Physicochemical Property
logP
-7.91886
Rotatable Bonds
28
Heavy Atom Count
104
Polar Areas
643.48
Hydrogen Bond Donor Count
24
Hydrogen Bond Acceptor Count
22
Complexity
104

"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).

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PubChem ID
CID: 44352743
ChEMBL ID
CHEMBL406010
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: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 439 nM
   TI
   LI
   LO
   TS
2
IC50 = 387 nM
   TI
   LI
   LO
   TS