General Information of the Compound
Compound ID
CP0396257
Compound Name
(3S)-2-acetyl-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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Structure
Formula
C38H43IN8O5S
Molecular Weight
850.784
Canonical SMILES
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
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InChI
InChI=1S/C38H43IN8O5S/c1-22(48)47-20-25-8-3-2-7-24(25)19-32(47)37(52)44-29(10-6-16-43-38(41)42)35(50)46-31(17-23-12-14-27(39)15-13-23)36(51)45-30(34(40)49)18-26-21-53-33-11-5-4-9-28(26)33/h2-5,7-9,11-15,21,29-32H,6,10,16-20H2,1H3,(H2,40,49)(H,44,52)(H,45,51)(H,46,50)(H4,41,42,43)/t29-,30-,31+,32-/m0/s1
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InChIKey
NHYVGDCZYBIGJH-IHZBLBIESA-N
Physicochemical Property
logP
2.46747
Rotatable Bonds
15
Heavy Atom Count
53
Polar Areas
212.6
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
7
Complexity
53

"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: 137636060
ChEMBL ID
CHEMBL4064728
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: PT02450, Melanocortin receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 8900 nM
   TI
   LI
   LO
   TS
Protein ID: PT01431, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
2
Kd = 6309.57 nM
   TI
   LI
   LO
   TS
Protein ID: PT01528, Melanocortin receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 26000 nM
   TI
   LI
   LO
   TS