General Information of Drug (ID: DM9LJEP)

Drug Name
PD-167341
Synonyms PD-167341; CHEMBL334438; BDBM50076111; Benzoic acid 4-((S)-2-{(S)-2-[(azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-tert-butylcarbamoyl-ethyl)-phenyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 578.7
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H46N4O5
IUPAC Name
[4-[(2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(tert-butylamino)-3-oxopropyl]phenyl] benzoate
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2)C(=O)NC(C)(C)C)NC(=O)N3CCCCCC3
InChI
InChI=1S/C33H46N4O5/c1-23(2)21-27(35-32(41)37-19-11-6-7-12-20-37)29(38)34-28(30(39)36-33(3,4)5)22-24-15-17-26(18-16-24)42-31(40)25-13-9-8-10-14-25/h8-10,13-18,23,27-28H,6-7,11-12,19-22H2,1-5H3,(H,34,38)(H,35,41)(H,36,39)/t27-,28-/m0/s1
InChIKey
RASCVEWVRJPMSU-NSOVKSMOSA-N
Cross-matching ID
PubChem CID
44356550
TTD ID
D0C3VI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) DTT CACNA1B 9.07E-01 7.11E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis of a series of 4-benzyloxyaniline analogues as neuronal N-type calcium channel blockers with improved anticonvulsant and analgesic proper... J Med Chem. 1999 Oct 7;42(20):4239-49.