Details of the Drug

General Information of Drug (ID: DME321B)

Drug Name

VX-944

Synonyms

AVN-944; AVN944; 297730-17-7; AVN 944; UNII-I3NPL1V48Q; I3NPL1V48Q; 501345-02-4; VX 944; SCHEMBL19784823; CHEMBL3349001; DTXSID80183921; EX-A778; AOB5557; ZINC3963015; AKOS027340045; CS-3427; NCGC00345803-01; NCGC00345803-05; HY-13560; AS-16899; SC-82478; (R)-1-cyanobutan-2-yl ((S)-1-(3-(3-(3-methoxy-4-(oxazol-5-yl)phenyl)ureido)phenyl)ethyl)carbamate; Carbamic acid, ((1S)-1-(3-((((3-methoxy-4-(5- oxazolyl)phenyl)amino)carbonyl)amino)phenyl)ethyl)-, (1R)-1-(cyanomethyl)propyl ester; (2R)-1-cyanobutan-2-yl N-[(1S)-1-[3-({[3-metho

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

477.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C25H27N5O5
IUPAC Name: [(2R)-1-cyanobutan-2-yl] N-[(1S)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate
Canonical SMILES: CC[C@H](CC#N)OC(=O)N[C@@H](C)C1=CC(=CC=C1)NC(=O)NC2=CC(=C(C=C2)C3=CN=CO3)OC
InChI: InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1
InChIKey: GYCPCOJTCINIFZ-OXJNMPFZSA-N

Cross-matching ID

PubChem CID: 9918559
CAS Number: 297730-17-7
TTD ID: D05QIS

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inosine-5'-monophosphate dehydrogenase (IMPDH)	TTCAQMW	NOUNIPROTAC	Inhibitor	[2]
Inosine-5'-monophosphate dehydrogenase 1 (IMPDH1)	TTL7C8Q	IMDH1_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT00493441) AVN944 in Combination With Gemcitabine for the Treatment of Pancreatic Cancer. U.S. National Institutes of Health.
2	Novel inosine monophosphate dehydrogenase inhibitor VX-944 induces apoptosis in multiple myeloma cells primarily via caspase-independent AIF/Endo G pathway. Oncogene. 2005 Sep 1;24(38):5888-96.
3	Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitors: a patent and scientific literature review (2002-2016).Expert Opin Ther Pat. 2017 Jun;27(6):677-690.