Details of the Drug

General Information of Drug (ID: DM50Z4U)

Drug Name

Milataxel

Synonyms

M-10; MAC-321; Milataxel (oral); TL-00139; TL-139; Milataxel (oral), Taxolog; MAC-321 (injectable), Taxolog/Wyeth; MAC-321 (oral), Taxolog/Wyeth; TL-00139 (injectable), Taxolog/Wyeth; TL-00139 (oral), Taxolog/Wyeth; TL-139 (injectable), Taxolog/Wyeth; TL-139 (oral), Taxolog/Wyeth

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

853.9

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C44H55NO16
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Canonical SMILES: CCC(=O)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CO6)NC(=O)OC(C)(C)C)O)C)O)C)OC(=O)C
InChI: InChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,26-28,31-34,36,48-49,54H,10,19-21H2,1-9H3,(H,45,53)/t26-,27-,28+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1
InChIKey: XIVMHSNIQAICTR-UQYHODNASA-N

Cross-matching ID

PubChem CID: 6918589
CAS Number: 352425-37-7
UNII: J41Q4S20GS
DrugBank ID: DB12334
TTD ID: D0JI8B

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tubulin (TUB)	TTML2WA	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00685204) An Efficacy Study of Milataxel (TL139) Administered Orally for Malignant Mesothelioma. U.S. National Institutes of Health.
2	J Clin Oncol 28, 2010 (suppl; abstr e13075).