General Information of the Compound
Compound ID
CP0435829
Compound Name
CHEMBL4450877
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Formula
C27H37N5O5S
Molecular Weight
543.69
Canonical SMILES
C[C@H]1CC[C@@H](CC1)C1=NC2(CCN(CC2)S(=O)(=O)CCc2c(C)cc(cc2C)N2C(=O)CNC2=O)C(=O)N1
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InChI
InChI=1S/C27H37N5O5S/c1-17-4-6-20(7-5-17)24-29-25(34)27(30-24)9-11-31(12-10-27)38(36,37)13-8-22-18(2)14-21(15-19(22)3)32-23(33)16-28-26(32)35/h14-15,17,20H,4-13,16H2,1-3H3,(H,28,35)(H,29,30,34)/t17-,20-
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InChIKey
SDLMETJYUCPVHI-IRJFHVNHSA-N
Physicochemical Property
logP
2.42114
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
128.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
38

"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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ChEMBL ID
CHEMBL4450877
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: PT02986, Parathyroid hormone/parathyroid hormone-related peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000009 LLC-PK1 Sus scrofa (Pig)  1
1
EC50 = 32000 nM
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