General Information of the Compound
| Compound ID |
CP0907746
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| Compound Name |
(E)-{[4-(4-{15-[1-(4-{[(1Z)-Ammonio({(4R)-4-[(diphenylacetyl)amino]-5-[(4-hydroxybenzyl)amino]-5-oxopentyl}-amino)methylene]amino}-4-oxobutyl)-1H-1,2,3-triazol-4-yl]-2,5,8,11,14-pentaoxapentadec-1-yl}-1H-1,2,3-triazol-1yl) butanoyl]amino}({(4R)-4-[(diphenylacetyl)amino]-5-[(4-hydroxybenzyl)amino]-5-oxopentyl}imino)methanaminiumbis(trifluoroacetate)
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| Structure |
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| Formula |
C80H96F6N16O17
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| Molecular Weight |
1667.731
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| Canonical SMILES |
N/C(=N/C(=O)CCCn1cc(COCCOCCOCCOCCOCc2cn(CCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)C(=O)NCc3ccc(O)cc3)nn2)nn1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C76H94N16O13.2C2HF3O2/c77-75(79-37-13-25-65(71(97)81-49-55-29-33-63(93)34-30-55)83-73(99)69(57-17-5-1-6-18-57)58-19-7-2-8-20-58)85-67(95)27-15-39-91-51-61(87-89-91)53-104-47-45-102-43-41-101-42-44-103-46-48-105-54-62-52-92(90-88-62)40-16-28-68(96)86-76(78)80-38-14-26-66(72(98)82-50-56-31-35-64(94)36-32-56)84-74(100)70(59-21-9-3-10-22-59)60-23-11-4-12-24-60;2*3-2(4,5)1(6)7/h1-12,17-24,29-36,51-52,65-66,69-70,93-94H,13-16,25-28,37-50,53-54H2,(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H3,77,79,85,95)(H3,78,80,86,96);2*(H,6,7)/t65-,66-;;/m1../s1
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| InChIKey |
VLPHMJDTMYLPPB-IEKOSSOASA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound