Details of the Drug

General Information of Drug (ID: DMNSDM1)

Drug Name

DMP-696

Synonyms

DMP 696; DMP-696; DMP696; CHEMBL44698; SCHEMBL2931046; GTPL3499; ZINC1489783; PDSP1_001296; PDSP2_001280; BDBM50084875; CS-6810; HY-12131; 8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine; [8-(2,4-Dichloro-phenyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-yl]-(2-methoxy-1-methoxymethyl-ethyl)-amine; N-[1-(Methoxymethyl)-2-methoxyethyl]-2,7-dimethyl-8-(2,4-dichlorophenyl)pyrazolo[1,5-a]-1,3,5-triazine-4-amine

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

410.3

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H21Cl2N5O2
IUPAC Name: 8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Canonical SMILES: CC1=NN2C(=C1C3=C(C=C(C=C3)Cl)Cl)N=C(N=C2NC(COC)COC)C
InChI: InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)
InChIKey: MDWRPTOUDPFXKK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9909468
CAS Number: 202578-52-7
TTD ID: D0G0GI

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	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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: 3499).
2	In vitro intrinsic clearance-based optimization of N3-phenylpyrazinones as corticotropin-releasing factor-1 (CRF1) receptor antagonists. J Med Chem. 2009 Jul 23;52(14):4161-72.