Details of the Drug

General Information of Drug (ID: DM93CA4)

Drug Name

CP-376395

Synonyms

CP-376395; CP 376395; 175140-00-8; UNII-5113G7FP34; 3,6-Dimethyl-N-(Pentan-3-Yl)-2-(2,4,6-Trimethylphenoxy)pyridin-4-Amine; 5113G7FP34; VIZBSVDBNLAVAW-UHFFFAOYSA-N; 1Q5; CP376395; 4k5y; SCHEMBL123421; GTPL3496; CHEMBL270948; DTXSID0047298; BDBM20966; MolPort-009-194-134; KS-00002WT7; 2-Aryloxy-4-alkylaminopyridine, 3a; ZINC14975027; AKOS015994585; 4-Pyridinamine, N-(1-ethylpropyl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-; GD-0065; CS-7833; API0007847; compound 3a [PMID: 18288792]; HY-14130; KB-76174; CP-376,395; CP 376,395

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

326.5

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H30N2O
IUPAC Name: 3,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
Canonical SMILES: CCC(CC)NC1=C(C(=NC(=C1)C)OC2=C(C=C(C=C2C)C)C)C
InChI: InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)
InChIKey: VIZBSVDBNLAVAW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9862166
CAS Number: 175140-00-8
TTD ID: D06FIF

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

Discovery agent

ICD Disease Classification

N.A.

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

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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: 3496).
2	2-aryloxy-4-alkylaminopyridines: discovery of novel corticotropin-releasing factor 1 antagonists. J Med Chem. 2008 Mar 13;51(5):1385-92.