Details of the Drug

General Information of Drug (ID: DMTDG7L)

Drug Name
Z-VAD-fmk
Synonyms
187389-52-2; Z-VAD(OMe)-FMK; z-vad-FMK; Z-VAD (OMe)-FMK; Z-Val-Ala-Asp(OMe)-FMK; ZVAD-FMK; 5-Bromo-2 -deoxyuridine; Z-Val-Ala-Asp(OMe)-fluoromethyl ketone; Z-Val-Ala-Asp(OMe)-CH2F; C22H30FN3O7; Benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone; Caspase-1 Inhibitor Z-Val-Ala-DL-Asp-fluoromethylketone; z-Val-Ala-Asp(OMe)-fluoromethylketone; Z-Val-Ala-Asp(OCH3)-fluoromethylketone; L-alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-; methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate; benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethyl ketone; N-benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone; N-benzyloxycarbonyl-Val-Ala-Asp(O-Me) fluoromethyl ketone; MFCD02684037; Bio2_000471; zVAD; pan-caspase inhibitor; Z-VAD-(OMe)-FMK; Probes1_000501; CBiol_001923; BSPBio_001262; KBioGR_000602; KBioSS_000602; CHEMBL1213366; SCHEMBL15012737; Z-Val-Ala-Asp(OCH3)-CH2F; KBio2_000602; KBio2_003170; KBio2_005738; KBio3_001063; KBio3_001064; AOB5976; DTXSID40420586; CHEBI:137045; Bio1_000209; Bio1_000698; Bio1_001187; Bio2_000951; HMS1362P03; HMS1792P03; HMS1990P03; HMS3403P03; EX-A2192; ZINC3875327; 2822AH; Z-L-Val-L-Ala-L-Asp(OMe)-CH2F; AKOS024456966; z-Val-Ala-Asp(OMe) fluoromethylketone; CCG-207882; CS-3153; IDI1_002226; z-Val-Ala-Asp(OMe)-fluoromethyl-ketone; Cbz-Val-Ala-Asp(OMe)-fluoromethylketone; NCGC00163487-01; NCGC00163487-02; AS-74918; Cbz-Val-Ala-Asp(OMe)-fluoromethyl ketone; HY-16658; Z-Val-Ala-Asp(OCH3)-fluoromethyl ketone; z-Val-Ala-Asp(O-methyl)-fluoromethylketone; S7023; SW219162-1; Caspase Inhibitor I - CAS 187389-52-2; A12373; Z-VAD(OMe)-FMK; Z-Val-Ala-Asp(OMe)-FMK; J-012061; benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethyl ketone; benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethyl ketone; N-benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethylketone; benzyloxycarbonyl-Val-Ala-Asp(O-Me) fluoromethyl ketone; N-benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethyl ketone; N-benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethylketone; N-benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethyl ketone; benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethylketone; N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl) fluoromethyl ketone; N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethyl ketone; N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethylketone; L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]- (9CI); METHYL (3S)-3-[(2S)-2-[(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-METHYLBUTANAMIDO]PROPANAMIDO]-5-FLUORO-4-OXOPENTANOATE; N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]-L-alaninamide; Methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate
Indication
Disease Entry ICD 11 Status REF
Pulmonary fibrosis CB03.4 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 467.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H30FN3O7
IUPAC Name
methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate
Canonical SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,19-/m0/s1
InChIKey
MIFGOLAMNLSLGH-QOKNQOGYSA-N
Cross-matching ID
PubChem CID
5497174
ChEBI ID
CHEMBL1213366
CAS Number
187389-52-2
TTD ID
D2D9CN
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
Caspase (CASP) TTZY5KP NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs and Targets in Fibrosis. Front Pharmacol. 2017 Nov 23;8:855.
2 Clinical pipeline report, company report or official report of InvivoGen.