Details of the Drug

General Information of Drug (ID: DMD7OQA)

Drug Name

C-014C

Synonyms

C-014C; CHEMBL509396; BDBM50244050

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)

384.5

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H32N4O2
IUPAC Name: 4-N-cycloheptyl-2-N-cyclopentyl-6,7-dimethoxyquinazoline-2,4-diamine
Canonical SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)NC3CCCC3)NC4CCCCCC4)OC
InChI: InChI=1S/C22H32N4O2/c1-27-19-13-17-18(14-20(19)28-2)25-22(24-16-11-7-8-12-16)26-21(17)23-15-9-5-3-4-6-10-15/h13-16H,3-12H2,1-2H3,(H2,23,24,25,26)
InChIKey: HZBKRPBMAVNOCZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 4 (CCR4)	TT7HQD0	CCR4_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 4 (CCR4)	DTT	CCR4	2.33E-02	3.98E-03	0.03

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Discovery of potent CCR4 antagonists: Synthesis and structure-activity relationship study of 2,4-diaminoquinazolines. Bioorg Med Chem. 2008 Jul 15;16(14):7021-32.