Details of the Drug

General Information of Drug (ID: DMTNYSF)

Drug Name
Galarubicin
Synonyms DA-125; Metalloprotease inhibitors (cancer), Dong-A
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): 3 Molecular Weight (mw) 633.6
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C30H32FNO13
IUPAC Name
[2-[(2S,4S)-4-[(2R,3R,4R,5S,6S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 3-aminopropanoate
Canonical SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCN)O)F)O)O
InChI
InChI=1S/C30H32FNO13/c1-11-23(35)28(40)22(31)29(44-11)45-15-9-30(41,16(33)10-43-17(34)6-7-32)8-13-19(15)27(39)21-20(25(13)37)24(36)12-4-3-5-14(42-2)18(12)26(21)38/h3-5,11,15,22-23,28-29,35,37,39-41H,6-10,32H2,1-2H3/t11-,15-,22+,23+,28-,29-,30-/m0/s1
InChIKey
CKXIPXAIFMTQCS-LRDUUELOSA-N
Cross-matching ID
PubChem CID
114759
CAS Number
195612-80-7
TTD ID
D05WTZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [2]
Matrix metalloproteinase-9 (MMP-9) TT6X50U MMP9_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) 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 800004410)
2 Inhibitory effect of DA-125, a new anthracyclin analog antitumor agent, on the invasion of human fibrosarcoma cells by down-regulating the matrix m... Biochem Pharmacol. 2005 Dec 19;71(1-2):21-31.