Details of the Drug

General Information of Drug (ID: DMWMBIV)

Drug Name

CRA1000

Synonyms

CRA-1000; CRA1000; UNII-3899V9A17F; 3899V9A17F; CRA 1000; 226948-11-4; 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-; 2-(N-(2-methylthio-4-isopropylphenyl)-N-ethylamino)-4-(4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl)-6-methylpyrimidine; CHEMBL297986; SCHEMBL6171730; GTPL3498; PDSP2_001710; PDSP1_001727

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Preclinical	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

476.7

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H33FN4S
IUPAC Name: N-ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
Canonical SMILES: CCN(C1=C(C=C(C=C1)C(C)C)SC)C2=NC(=CC(=N2)N3CCC(=CC3)C4=CC(=CC=C4)F)C
InChI: InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3
InChIKey: DDSMCPASYQDKFS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9849313
CAS Number: 226948-11-4
TTD ID: D0M5DH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticotropin-releasing factor receptor 1 (CRHR1)	TT7EFHR	CRFR1_HUMAN	Antagonist	[2]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Corticotropin-releasing factor receptor 1 (CRHR1)	DTT	CRHR1	7.70E-01	-0.02	-0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3498).
2	A review of drug options in age-related macular degeneration therapy and potential new agents. Expert Opin Pharmacother. 2006 Dec;7(17):2355-68.