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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:137045
CAS Number: 187389-52-2
TTD ID: D2D9CN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase (CASP)	TTZY5KP	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.