Details of the Drug

General Information of Drug (ID: DMA43NY)

• Drug Name: (S)-benzyl 4-chloro-3-oxobutan-2-ylcarbamate
• Synonyms: Z-L-Ala-chloromethylketone; 41036-43-5; Benzyloxycarbonylalanine chloromethyl ketone; Z-Ala-chloromethyl ketone; AC1NUSRJ; PubChem11548; Benzyloxycarbonyl-ala-chloromethyl ketone; (S)-benzyl 4-chloro-3-oxobutan-2-ylcarbamate; CHEMBL483443; SCHEMBL6437509; DTXSID50194009; ZINC34206665; AKOS027382196; FT-0603930; benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate; [(S)-1-Methyl-2-oxo-3-chloropropyl]carbamic acid benzyl ester; Carbamic acid, (3-chloro-1-methyl-2-oxopropyl)-, phenylmethyl ester, (S)-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 255.7
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H14ClNO3
  IUPAC Name: benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
  Canonical SMILES: C[C@@H](C(=O)CCl)NC(=O)OCC1=CC=CC=C1
  InChI: InChI=1S/C12H14ClNO3/c1-9(11(15)7-13)14-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)/t9-/m0/s1
  InChIKey: ASDQMJAOUJQRCM-VIFPVBQESA-N
• Cross-matching ID:
  PubChem CID: 5491980
  CAS Number: 41036-43-5
  TTD ID: D0KN1L

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_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
Epidermal growth factor receptor (EGFR)	DTT	EGFR	5.84E-05	0.32	0.55

References

• [1] Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents. J Nat Prod. 1992 Nov;55(11):1529-60.