Details of the Drug

General Information of Drug (ID: DM6S742)

Drug Name

Ro-65-7219

Synonyms

Ro-65-7219; CHEMBL1276276; SCHEMBL1940750; BDBM50330350

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): 2

Molecular Weight (mw)

631.8

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C37H45NO8
IUPAC Name: (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol
Canonical SMILES: COC1=CC=CC=C1COCCCOC2=CC=C(C=C2)[C@@H]3[C@H](CNC[C@H]3OC[C@@H](CO)O)OCC4=CC5=CC=CC=C5C(=C4)OC
InChI: InChI=1S/C37H45NO8/c1-41-33-11-6-4-9-29(33)24-43-16-7-17-44-31-14-12-27(13-15-31)37-35(20-38-21-36(37)46-25-30(40)22-39)45-23-26-18-28-8-3-5-10-32(28)34(19-26)42-2/h3-6,8-15,18-19,30,35-40H,7,16-17,20-25H2,1-2H3/t30-,35+,36-,37-/m1/s1
InChIKey: QYBJMSXQFYUZHD-ZLWKXDTISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensinogenase renin (REN)	TTB2MXP	RENI_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Direct renin inhibitors as a new therapy for hypertension. J Med Chem. 2010 Nov 11;53(21):7490-520.