General Information of the Compound
Compound ID
CP0461401
Compound Name
2-(2-(dimethylamino)-3-phenyl-3,4-dihydroquinazolin-4-yl)-N-(4-(4-methylphenylsulfonamido)benzyl)acetamide
    Show/Hide
Synonyms
BDBM50251823
CHEMBL460646
KYS-05057
N-(4-(4-methylphenylsulfonamido)benzyl)-2-(2-(dimethylamino)-3-phenyl-3,4-dihydroquinazolin-4-yl)acetamide
SCHEMBL14417341
    Show/Hide
Structure
Formula
C32H33N5O3S
Molecular Weight
567.715
Canonical SMILES
CN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)N1c1ccccc1
    Show/Hide
InChI
InChI=1S/C32H33N5O3S/c1-23-13-19-27(20-14-23)41(39,40)35-25-17-15-24(16-18-25)22-33-31(38)21-30-28-11-7-8-12-29(28)34-32(36(2)3)37(30)26-9-5-4-6-10-26/h4-20,30,35H,21-22H2,1-3H3,(H,33,38)
    Show/Hide
InChIKey
BUARRUHMMCHOQJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.61272
Rotatable Bonds
8
Heavy Atom Count
41
Polar Areas
94.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
41

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44568141
ChEMBL ID
CHEMBL460646
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: PT03095, Voltage-dependent T-type calcium channel subunit alpha-1G
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 629.51 nM
   TI
   LI
   LO
   TS
2
IC50 = 630 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
GI50 = 3150 nM
   TI
   LI
   LO
   TS
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
GI50 = 15610 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
GI50 = 6520 nM
   TI
   LI
   LO
   TS
CL000619 SK-MEL-2 Homo sapiens (Human)  1
1
GI50 = 8530 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( KYS-05057 )
Drug Name KYS-05057
Target(s)
Voltage-gated calcium channel alpha Cav3.1 (CACNA1G)
Inhibitor