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
  TTD ID: D06DSE

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.