General Information of the Compound
Compound ID
CP0457400
Compound Name
(2S)-N-[2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
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Structure
Formula
C30H44N12O4
Molecular Weight
636.762
Canonical SMILES
NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
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InChI
InChI=1S/C30H44N12O4/c31-26(32)21-12-10-20(11-13-21)17-39-27(45)23(9-5-15-38-30(35)36)42-25(44)18-40-28(46)22(8-4-14-37-29(33)34)41-24(43)16-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H3,31,32)(H,39,45)(H,40,46)(H,41,43)(H,42,44)(H4,33,34,37)(H4,35,36,38)/t22-,23-/m0/s1
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InChIKey
IWQLDALLDIXJHA-GOTSBHOMSA-N
Physicochemical Property
logP
-1.97743
Rotatable Bonds
19
Heavy Atom Count
46
Polar Areas
295.07
Hydrogen Bond Donor Count
10
Hydrogen Bond Acceptor Count
7
Complexity
46

"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: 46191291
SID: 96044917
ChEMBL ID
CHEMBL1808920
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: PT01387, Furin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 40 nM
   TI
   LI
   LO
   TS