General Information of the Compound
Compound ID
CP0951171
Compound Name
(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxo-propyl)-9-(3-guanidinopropyl)-12-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxylic acid
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Structure
Formula
C42H61N13O12S2
Molecular Weight
1004.163
Canonical SMILES
C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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InChI
InChI=1S/C42H61N13O12S2/c1-21(56)34-39(64)51-26(8-4-12-47-42(45)46)35(60)50-27(10-11-32(44)58)36(61)52-28(14-22-16-48-25-7-3-2-6-24(22)25)40(65)55-13-5-9-31(55)38(63)53-30(41(66)67)20-69-18-23(57)17-68-19-29(37(62)54-34)49-33(59)15-43/h2-3,6-7,16,21,26-31,34,48,56H,4-5,8-15,17-20,43H2,1H3,(H2,44,58)(H,49,59)(H,50,60)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,66,67)(H4,45,46,47)/t21-,26+,27+,28+,29+,30+,31+,34+/m1/s1
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InChIKey
XRJJOIGTIMVXTI-HLNWOGFUSA-N
Physicochemical Property
logP
-4.38783
Rotatable Bonds
13
Heavy Atom Count
69
Polar Areas
416.31
Hydrogen Bond Donor Count
14
Hydrogen Bond Acceptor Count
15
Complexity
69

"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: 168274040
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: PT02568, Kallikrein-5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3.6 nM
   TI
   LI
   LO
   TS