General Information of the Compound
Compound ID
CP0287931
Compound Name
propan-2-yl N-[N-[(2S)-2-[2-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]propyl]-C-(3-pyridin-4-ylpyrrolidin-1-yl)carbonimidoyl]carbamate
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Structure
Formula
C37H48N6O3S
Molecular Weight
656.897
Canonical SMILES
CC(C)OC(=O)N=C(NC[C@@H](C)c1c([nH]c2sc(cc12)C(C)(C)C(=O)N(C)C)-c1cc(C)cc(C)c1)N1CCC(C1)c1ccncc1
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InChI
InChI=1S/C37H48N6O3S/c1-22(2)46-36(45)41-35(43-15-12-27(21-43)26-10-13-38-14-11-26)39-20-25(5)31-29-19-30(37(6,7)34(44)42(8)9)47-33(29)40-32(31)28-17-23(3)16-24(4)18-28/h10-11,13-14,16-19,22,25,27,40H,12,15,20-21H2,1-9H3,(H,39,41,45)/t25-,27?/m1/s1
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InChIKey
QBFCIBUPOVSOBH-CSMDKSQMSA-N
Physicochemical Property
logP
7.35764
Rotatable Bonds
8
Heavy Atom Count
47
Polar Areas
102.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
47

"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: 44444617
ChEMBL ID
CHEMBL249372
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: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 244 nM
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