Details of the Drug

General Information of Drug (ID: DM03I7V)

Drug Name
ERBULOZOLE
Synonyms
Erbulozole < Rec INN; R-55104; Ethyl rac-cis-p-[[[2-(Imidazol-1-ylmethyl)-2-(p-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]thio]carbanilate; Rac-cis-[4-[[2-((1H-Imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylthio]phenyl]carbamic acid ethyl ester
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 469.6
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H27N3O5S
IUPAC Name
ethyl N-[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
Canonical SMILES
CCOC(=O)NC1=CC=C(C=C1)SC[C@H]2CO[C@](O2)(CN3C=CN=C3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)/t21-,24+/m1/s1
InChIKey
KLEPCGBEXOCIGS-QPPBQGQZSA-N
Cross-matching ID
PubChem CID
9934372
CAS Number
124784-31-2
TTD ID
D09PKU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tubulin (TUB) TTML2WA NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tubulin (TUB) DTT NO-GeName 7.94E-02 0.35 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003227)
2 Influence of the synthetic microtubule inhibitor erbulozole (P.I.N.N.) (R 55 104), a new tubulozole congener, and gamma irradiation on murine tumors in vivo. Eur J Cancer Clin Oncol. 1989 Oct;25(10):1499-504.