General Information of the Compound
Compound ID
CP0550175
Compound Name
(2S)-2-[[(3R,6S,9S,12S,15S,18S,21S)-6-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-methyl-12,18-bis(2-methylpropyl)-5,8,11,14,17,20,25-heptaoxo-21-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacosane-3-carbonyl]amino]-3-hydroxypropanoic acid
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Structure
Formula
C47H74N12O13S2
Molecular Weight
1079.314
Canonical SMILES
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@@H]1CCCN1
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InChI
InChI=1S/C47H74N12O13S2/c1-24(2)16-32-41(66)52-26(5)38(63)53-31(9-7-15-51-47(48)49)40(65)59-37(45(70)57-35(19-60)46(71)72)23-74-21-29(62)20-73-22-36(58-39(64)30-8-6-14-50-30)44(69)55-33(17-25(3)4)42(67)56-34(43(68)54-32)18-27-10-12-28(61)13-11-27/h10-13,24-26,30-37,50,60-61H,6-9,14-23H2,1-5H3,(H,52,66)(H,53,63)(H,54,68)(H,55,69)(H,56,67)(H,57,70)(H,58,64)(H,59,65)(H,71,72)(H4,48,49,51)/t26-,30-,31-,32-,33-,34-,35-,36+,37-/m0/s1
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InChIKey
RTKNZKHVHKEAIK-OKFTZIRFSA-N
Physicochemical Property
logP
-2.93353
Rotatable Bonds
16
Heavy Atom Count
74
Polar Areas
401.56
Hydrogen Bond Donor Count
15
Hydrogen Bond Acceptor Count
16
Complexity
74

"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: 168293793
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: PT03015, Kallikrein-7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 16 nM
   TI
   LI
   LO
   TS