Details of the Drug

General Information of Drug (ID: DMHW40F)

Drug Name

KYS-05077

Synonyms

KYS-05077; CHEMBL393304; BDBM50197241; BDBM50005356

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): 2

Molecular Weight (mw)

523.7

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C33H41N5O
IUPAC Name: N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide
Canonical SMILES: CN(CCCCCN1CCCC1)C2=NC3=CC=CC=C3C(N2C4=CC=CC=C4)CC(=O)NCC5=CC=CC=C5
InChI: InChI=1S/C33H41N5O/c1-36(21-11-4-12-22-37-23-13-14-24-37)33-35-30-20-10-9-19-29(30)31(38(33)28-17-7-3-8-18-28)25-32(39)34-26-27-15-5-2-6-16-27/h2-3,5-10,15-20,31H,4,11-14,21-26H2,1H3,(H,34,39)
InChIKey: DKHAGFIMNLTLHC-UHFFFAOYSA-N

Cross-matching ID

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]
Voltage-gated calcium channel alpha Cav3.2 (CACNA1H)	TTZPWGN	CAC1H_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and biological evaluation of novel T-type calcium channel blockers. Bioorg Med Chem Lett. 2007 Jan 15;17(2):471-5.