Details of the Drug

General Information of Drug (ID: DM7BYG8)

Drug Name

KYS-05057

Synonyms

KYS-05057; CHEMBL460646; SCHEMBL14417341; BDBM50251823; N-(4-(4-methylphenylsulfonamido)benzyl)-2-(2-(dimethylamino)-3-phenyl-3,4-dihydroquinazolin-4-yl)acetamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

567.7

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C32H33N5O3S
IUPAC Name: 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]acetamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CNC(=O)CC3C4=CC=CC=C4N=C(N3C5=CC=CC=C5)N(C)C
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)
InChIKey: BUARRUHMMCHOQJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44568141
TTD ID: D0R5FO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha Cav3.1 (CACNA1G)	TT729IR	CAC1G_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	T-type Ca2+ channel blockers suppress the growth of human cancer cells. Bioorg Med Chem Lett. 2008 Jul 15;18(14):3899-901.