General Information of the Compound
Compound ID
CP0467849
Compound Name
US10272079, Compound 70
    Show/Hide
Structure
Formula
C96H135Cl6N21O18S3
Molecular Weight
2180.184
Canonical SMILES
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCN2CCN(CC2)c2nc(nc(n2)N2CCN(CCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)CC2)N2CCN(CCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)CC2)c2cc(Cl)cc(Cl)c2C1
    Show/Hide
InChI
InChI=1S/C96H135Cl6N21O18S3/c1-115-64-82(79-58-73(97)61-88(100)85(79)67-115)70-7-4-10-76(55-70)142(127,128)109-19-40-136-46-52-139-49-43-133-37-16-106-94(124)103-13-22-118-25-31-121(32-26-118)91-112-92(122-33-27-119(28-34-122)23-14-104-95(125)107-17-38-134-44-50-140-53-47-137-41-20-110-143(129,130)77-11-5-8-71(56-77)83-65-116(2)68-86-80(83)59-74(98)62-89(86)101)114-93(113-91)123-35-29-120(30-36-123)24-15-105-96(126)108-18-39-135-45-51-141-54-48-138-42-21-111-144(131,132)78-12-6-9-72(57-78)84-66-117(3)69-87-81(84)60-75(99)63-90(87)102/h4-12,55-63,82-84,109-111H,13-54,64-69H2,1-3H3,(H2,103,106,124)(H2,104,107,125)(H2,105,108,126)/t82-,83-,84-/m0/s1
    Show/Hide
InChIKey
XXRANBQBECEPQV-WIRHYMITSA-N
Physicochemical Property
logP
6.8724
Rotatable Bonds
57
Heavy Atom Count
144
Polar Areas
412.8
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
30
Complexity
144

"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
PubChem ID
CID: 118933342
ChEMBL ID
CHEMBL3978946
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: PT03762, Sodium/hydrogen exchanger 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000422 OK
 Cell Line Info 
Didelphis virginiana (North American opossum)  1
1
IC50 = 63.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04309, Sodium/hydrogen exchanger 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000422 OK
 Cell Line Info 
Didelphis virginiana (North American opossum)  1
1
IC50 = 199.53 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS