Details of the Drug

General Information of Drug (ID: DM0FSA9)

Drug Name

YM-17E

Synonyms

YM-17E; YM17E; 124884-99-7; AC1L46WN; SCHEMBL6340546; DTXSID80154515; 1-cycloheptyl-1-[[3-[[cycloheptyl-[(4-dimethylaminophenyl)carbamoyl]amino]methyl]phenyl]methyl]-3-(4-dimethylaminophenyl)urea dihydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Hyperlipidaemia	5C80	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

725.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C40H58Cl2N6O2
IUPAC Name: 1-cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride
Canonical SMILES: CN(C)C1=CC=C(C=C1)NC(=O)N(CC2=CC(=CC=C2)CN(C3CCCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCCC5.Cl.Cl
InChI: InChI=1S/C40H56N6O2.2ClH/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4;;/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48);2*1H
InChIKey: AKJWTZIUYIFCCS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 180288
CAS Number: 124884-99-7
TTD ID: D0IZ7T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Hyperlipidaemia

ICD Disease Classification

5C80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Liver carboxylesterase (CES1)	DTT	CES1	3.82E-08	1.86	1.9

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002618)
2	Pharmacological properties of YM17E, an acyl-CoA:cholesterol acyltransferase inhibitor, and diarrheal effect in beagle dogs. Jpn J Pharmacol. 1997 Jan;73(1):41-50.