General Information of the Compound
Compound ID
CP0460308
Compound Name
(5R,8S,11S,14R,17S,20R)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-N-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethyl]-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide
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Structure
Formula
C75H112N14O10S3
Molecular Weight
1466.01
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)[C@@H]1CSCc2cccc(CSC[C@H](NC(=O)CC(c3ccccc3)c3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1)c2
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InChI
InChI=1S/C75H112N14O10S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-37-66(90)80-40-42-98-44-45-99-43-41-81-68(92)64-52-101-50-55-29-24-30-56(46-55)51-102-53-65(84-67(91)48-59(57-31-19-15-20-32-57)58-33-21-16-22-34-58)73(97)86-61(36-26-39-83-75(78)79)70(94)88-63(49-100)72(96)85-60(35-25-38-82-74(76)77)69(93)87-62(71(95)89-64)47-54-27-17-14-18-28-54/h14-22,24,27-34,46,59-65,100H,2-13,23,25-26,35-45,47-53H2,1H3,(H,80,90)(H,81,92)(H,84,91)(H,85,96)(H,86,97)(H,87,93)(H,88,94)(H,89,95)(H4,76,77,82)(H4,78,79,83)/t60-,61-,62-,63-,64-,65-/m0/s1
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InChIKey
PBBAATPHBVGGCF-OUVSMADYSA-N
Physicochemical Property
logP
6.74354
Rotatable Bonds
40
Heavy Atom Count
102
Polar Areas
375.06
Hydrogen Bond Donor Count
15
Hydrogen Bond Acceptor Count
15
Complexity
102

"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: 122191122
ChEMBL ID
CHEMBL3621378
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 = 52.3 nM
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