General Information of the Compound
Compound ID
CP0860144
Compound Name
3-(2-butynyl)-6-(quinoline-7-carbonyl)-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one dihydrochloride
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Structure
Formula
C30H28Cl2F3N5O2
Molecular Weight
618.487
Canonical SMILES
CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2.Cl.Cl
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InChI
InChI=1S/C30H26F3N5O2.2ClH/c1-3-4-15-38-28(40)24-18-37(27(39)22-8-7-21-6-5-14-34-26(21)17-22)16-13-25(24)36-29(38)35-19(2)20-9-11-23(12-10-20)30(31,32)33;;/h5-12,14,17,19H,13,15-16,18H2,1-2H3,(H,35,36);2*1H/t19-;;/m0../s1
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InChIKey
SIXQOUDXMQSDCN-TXEPZDRESA-N
Physicochemical Property
logP
6.0488
Rotatable Bonds
5
Heavy Atom Count
42
Polar Areas
80.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
42

"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: 66689603
ChEMBL ID
CHEMBL3729534
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: PT04992, Prolactin-releasing peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 780 nM
   TI
   LI
   LO
   TS
2
Ki = 17 nM
   TI
   LI
   LO
   TS