General Information of the Compound
Compound ID
CP0251713
Compound Name
6-(4-chlorophenyl)-3-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
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Structure
Formula
C23H21ClN4O4
Molecular Weight
452.898
Canonical SMILES
COc1cc(ccc1N1C[C@H](O)[C@H](O)C1)-n1cnn2cc(cc2c1=O)-c1ccc(Cl)cc1
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InChI
InChI=1S/C23H21ClN4O4/c1-32-22-9-17(6-7-18(22)26-11-20(29)21(30)12-26)27-13-25-28-10-15(8-19(28)23(27)31)14-2-4-16(24)5-3-14/h2-10,13,20-21,29-30H,11-12H2,1H3/t20-,21+
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InChIKey
JYORAMBSJLKFFO-OYRHEFFESA-N
Physicochemical Property
logP
2.356
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
92.23
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 45279868
SID: 92762297
ChEMBL ID
CHEMBL3618338
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 5000 nM
   TI
   LI
   LO
   TS
2
Ki = 3.1 nM
   TI
   LI
   LO
   TS