Details of the Drug

General Information of Drug (ID: DMSIMKZ)

• Drug Name: PD-83176
• Synonyms: CHEMBL217423; SCHEMBL8713501; BDBM50059876; PD-83176; Cbz-His-Tyr(OBn)-Ser(OBn)-Trp-DAla-NH2; [(S)-1-[(S)-1-{(S)-2-Benzyloxy-1-[(S)-1-((R)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester; [(S)-1-[(S)-1-{(S)-2-Benzyloxy-1-[(S)-1-((R)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid be

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 976.1
  Logarithm of the Partition Coefficient (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 26
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C54H57N9O9
  IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
  Canonical SMILES: C[C@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](COCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)OCC5=CC=CC=C5)NC(=O)[C@H](CC6=CN=CN6)NC(=O)OCC7=CC=CC=C7
  InChI: InChI=1S/C54H57N9O9/c1-35(49(55)64)59-50(65)46(26-40-28-57-44-20-12-11-19-43(40)44)61-53(68)48(33-70-30-37-13-5-2-6-14-37)62-51(66)45(25-36-21-23-42(24-22-36)71-31-38-15-7-3-8-16-38)60-52(67)47(27-41-29-56-34-58-41)63-54(69)72-32-39-17-9-4-10-18-39/h2-24,28-29,34-35,45-48,57H,25-27,30-33H2,1H3,(H2,55,64)(H,56,58)(H,59,65)(H,60,67)(H,61,68)(H,62,66)(H,63,69)/t35-,45+,46+,47+,48+/m1/s1
  InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
• Cross-matching ID:
  PubChem CID: 9919495
  ChEBI ID: CHEMBL217423
  TTD ID: D06DSE
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CAAX farnesyltransferase beta (FNTB)	TT7WZIJ	FNTB_HUMAN	Inhibitor	[1]
Farnesyl protein transferase (Ftase)	TTXQKM3	FNTA_HUMAN ; FNTB_HUMAN	Inhibitor	[1]
Geranylgeranyl transferase I (GGTase-I)	TTX20QP	PGTB1_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
Farnesyl protein transferase (Ftase)	DTT	FNTB; FNTA	5.43E-01	-0.1	-0.4

References

• [1] Structure-activity relationships of cysteine-lacking pentapeptide derivatives that inhibit ras farnesyltransferase. J Med Chem. 1997 Jan 17;40(2):192-200.