General Information of the Compound
Compound ID
CP0445524
Compound Name
(11R,14S,20S,23S,26R,29S,32S,35R)-11-acetamido-14,32-dibenzyl-23,29-bis[3-(diaminomethylideneamino)propyl]-12,15,21,24,27,30,33-heptaoxo-26-(sulfanylmethyl)-9,37-dithia-13,16,22,25,28,31,34-heptazatetracyclo[37.3.1.13,7.016,20]tetratetraconta-1(43),3(44),4,6,39,41-hexaene-35-carboxamide
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Structure
Formula
C61H81N15O9S3
Molecular Weight
1264.616
Canonical SMILES
CC(=O)N[C@H]1CSCc2cccc(Cc3cccc(CSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC1=O)C(N)=O)c3)c2
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InChI
InChI=1S/C61H81N15O9S3/c1-37(77)69-50-36-88-34-43-20-9-18-41(29-43)27-40-17-8-19-42(28-40)33-87-35-49(52(62)78)75-55(81)46(30-38-13-4-2-5-14-38)72-53(79)44(21-10-24-67-60(63)64)70-56(82)48(32-86)74-54(80)45(22-11-25-68-61(65)66)71-58(84)51-23-12-26-76(51)59(85)47(73-57(50)83)31-39-15-6-3-7-16-39/h2-9,13-20,28-29,44-51,86H,10-12,21-27,30-36H2,1H3,(H2,62,78)(H,69,77)(H,70,82)(H,71,84)(H,72,79)(H,73,83)(H,74,80)(H,75,81)(H4,63,64,67)(H4,65,66,68)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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InChIKey
RCYNGCHEKPUMFX-HTSIWFDASA-N
Physicochemical Property
logP
0.58894
Rotatable Bonds
15
Heavy Atom Count
88
Polar Areas
390.9
Hydrogen Bond Donor Count
15
Hydrogen Bond Acceptor Count
14
Complexity
88

"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: 122192239
ChEMBL ID
CHEMBL3623067
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: PT06104, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 516.9 nM
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