Details of the Drug

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
• #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 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

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.