General Information of the Compound
Compound ID
CP0460309
Compound Name
(7R,10S,16S,19S,22R,25S,31R,34S,40S,43S,46R,49S,52S,55R)-7-acetamido-10,28,34,52-tetrabenzyl-19,25,43,49-tetrakis(3-carbamimidamidopropyl)-8,11,17,20,23,26,29,32,35,41,44,47,50,53-tetradecaoxo-22,46-bis(sulfanylmethyl)-5,57,62-trithia-9,12,18,21,24,27,30,33,36,42,45,48,51,54-tetradecazapentacyclo[29.29.3.13,59.012,16.036,40]tetrahexaconta-1,3(64),59-triene-55-carboxamide
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Structure
Formula
C96H134N28O16S5
Molecular Weight
2096.643
Canonical SMILES
CC(=O)N[C@H]1CSCc2cc3CSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CSCc(c2)c3)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
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InChI
InChI=1S/C96H134N28O16S5/c1-55(125)110-74-53-144-50-61-40-60-41-62(42-61)51-145-54-75(122-84(132)68(44-57-22-8-3-9-23-57)116-80(128)64(29-15-35-107-94(100)101)112-86(134)72(48-142)120-81(129)65(30-16-36-108-95(102)103)113-89(137)76-32-18-38-123(76)91(139)69(117-87(74)135)45-58-24-10-4-11-25-58)88(136)118-70(46-59-26-12-5-13-27-59)92(140)124-39-19-33-77(124)90(138)114-66(31-17-37-109-96(104)105)82(130)119-71(47-141)85(133)111-63(28-14-34-106-93(98)99)79(127)115-67(43-56-20-6-2-7-21-56)83(131)121-73(78(97)126)52-143-49-60/h2-13,20-27,40-42,63-77,141-142H,14-19,28-39,43-54H2,1H3,(H2,97,126)(H,110,125)(H,111,133)(H,112,134)(H,113,137)(H,114,138)(H,115,127)(H,116,128)(H,117,135)(H,118,136)(H,119,130)(H,120,129)(H,121,131)(H,122,132)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t63-,64-,65-,66-,67-,68?,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
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InChIKey
JLHHXWKIPFZUPR-ZDAXMNLSSA-N
Physicochemical Property
logP
-2.91352
Rotatable Bonds
28
Heavy Atom Count
145
Polar Areas
709.61
Hydrogen Bond Donor Count
28
Hydrogen Bond Acceptor Count
25
Complexity
145

"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: 122192240
ChEMBL ID
CHEMBL3623068
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: PT06104, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 600 nM
   TI
   LI
   LO
   TS