General Information of the Compound
Compound ID
CP0476814
Compound Name
4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid
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Structure
Formula
C13H20N6O3
Molecular Weight
308.342
Canonical SMILES
N[C@@H](CCCNC(N)=N)C(=O)Nc1cc(ccc1N)C(O)=O
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InChI
InChI=1S/C13H20N6O3/c14-8-4-3-7(12(21)22)6-10(8)19-11(20)9(15)2-1-5-18-13(16)17/h3-4,6,9H,1-2,5,14-15H2,(H,19,20)(H,21,22)(H4,16,17,18)/t9-/m0/s1
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InChIKey
UEHRKPFCJFINDT-VIFPVBQESA-N
Physicochemical Property
logP
-0.50393
Rotatable Bonds
7
Heavy Atom Count
22
Polar Areas
180.34
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 118734167
ChEMBL ID
CHEMBL3416574
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: PT01964, Endoplasmic reticulum aminopeptidase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 34000 nM
   TI
   LI
   LO
   TS