Details of the Drug

General Information of Drug (ID: DMT5DH0)

Drug Name
RS-66252
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 451.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H25N5O2
IUPAC Name
1-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-3-carboxylic acid
Canonical SMILES
CCCCN1C2=CC=CC=C2C(=C1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O
InChI
InChI=1S/C27H25N5O2/c1-2-3-16-32-23-11-7-6-10-22(23)25(27(33)34)24(32)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)26-28-30-31-29-26/h4-15H,2-3,16-17H2,1H3,(H,33,34)(H,28,29,30,31)
InChIKey
LGRDYINVULLPLL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9803861
TTD ID
D0Q7SO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin II receptor type-1 (AGTR1) TT8DBY3 AGTR1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Angiotensin II receptor type-1 (AGTR1) DTT AGTR1 8.95E-01 1.34E-02 0.07
Molecular Expression Atlas (MEA) 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 800007561)
2 Virtual Screening in Drug Discovery, Juan Alvarez Brian Shoichet. Page(218).