General Information of the Compound
Compound ID
CP0492233
Compound Name
(3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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Structure
Formula
C30H40N8O4
Molecular Weight
576.702
Canonical SMILES
NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
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InChI
InChI=1S/C30H40N8O4/c31-26(39)25-17-20-10-4-5-11-21(20)18-38(25)29(42)23(13-7-15-35-30(32)33)36-28(41)24(16-19-8-2-1-3-9-19)37-27(40)22-12-6-14-34-22/h1-5,8-11,22-25,34H,6-7,12-18H2,(H2,31,39)(H,36,41)(H,37,40)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1
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InChIKey
WZKUPZOZUGSSGT-QORCZRPOSA-N
Physicochemical Property
logP
-0.34723
Rotatable Bonds
12
Heavy Atom Count
42
Polar Areas
195.53
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
6
Complexity
42

"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: 102270377
ChEMBL ID
CHEMBL4782986
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: PT05783, Neuropeptide FF receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000868 PC12 Rattus norvegicus (Rat)  2
1
IC50 = 0.1 nM
   TI
   LI
   LO
   TS
2
Ki = 101 nM
   TI
   LI
   LO
   TS
Protein ID: PT02666, Neuropeptide FF receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 2400 nM
   TI
   LI
   LO
   TS