Drug Information
General Information of This Drug
| Drug ID | DRG00195 | |||||
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| Drug Name | DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative | |||||
| Structure |
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| Formula |
C30H56N8O9S
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| #Ro5 Violations (Lipinski): 3 | Molecular Weight (mw) | 704.9 | ||||
| Lipid-water partition coefficient (xlogp) | 2.9 | |||||
| Hydrogen Bond Donor Count (hbonddonor) | 1 | |||||
| Hydrogen Bond Acceptor Count (hbondacc) | 15 | |||||
| Rotatable Bond Count (rotbonds) | 18 | |||||
| PubChem CID | ||||||
| Canonical smiles |
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCS(=O)(=O)N=[N+]=[N-]
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| InChI |
InChI=1S/C30H56N8O9S/c1-28(2,3)45-25(40)21-36-13-11-35(20-24(39)32-10-19-48(43,44)34-33-31)12-14-37(22-26(41)46-29(4,5)6)16-18-38(17-15-36)23-27(42)47-30(7,8)9/h10-23H2,1-9H3,(H,32,39)
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| InChIKey |
GUXOKAQEJPBPAL-UHFFFAOYSA-N
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| IUPAC Name |
tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
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