Details of the Drug

General Information of Drug (ID: DMFLIC0)

Drug Name

KOS-1803

Synonyms

Isoxazole-fludelone; SK-10105; Third generation epothilone (cancer), Bristol-Myers Squibb; Third generation epothilone (cancer),Kosan/Roche; 9,10-didehydro-26-trifluoro-isoazole-epothilone D

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Preclinical	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

527.6

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C27H36F3NO6
IUPAC Name: (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
Canonical SMILES: C[C@H]1/C=C/C/C(=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=NOC(=C2)C)/C)/C(F)(F)F
InChI: InChI=1S/C27H36F3NO6/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-13-17(3)37-31-20)36-23(33)14-22(32)26(5,6)25(35)18(4)24(15)34/h7-8,10,12-13,15,18,21-22,24,32,34H,9,11,14H2,1-6H3/b8-7+,16-12+,19-10+/t15-,18+,21-,22-,24-/m0/s1
InChIKey: DNCHSYUWCVTLJJ-PHNYORQKSA-N

Cross-matching ID

PubChem CID: 10436928
TTD ID: D03TJN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tubulin beta (TUBB)	TTYFKSZ	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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 800024256)
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2640).