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]
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
ChEBI ID
CHEMBL44698
CAS Number
202578-52-7
TTD ID
D0G0GI
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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 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) 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.