General Information of the Compound
| Compound ID |
CP0392866
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[2-[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propyl]anilino]-2-oxoethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL414307
[(N4-Bzdig)0]BB(7-14)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C61H94N18O12S
|
||||||||||||||||||
| Molecular Weight |
1303.604
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C61H94N18O12S/c1-35(2)23-47(59(88)76-45(55(65)84)17-22-92-6)77-60(89)49(26-42-30-68-34-71-42)75-51(81)31-70-61(90)54(36(3)4)79-56(85)37(5)72-58(87)48(25-40-29-69-44-10-8-7-9-43(40)44)78-57(86)46(15-16-50(64)80)74-53(83)33-91-32-52(82)73-41-13-11-38(12-14-41)24-39(27-66-20-18-62)28-67-21-19-63/h7-14,29-30,34-37,39,45-49,54,66-67,69H,15-28,31-33,62-63H2,1-6H3,(H2,64,80)(H2,65,84)(H,68,71)(H,70,90)(H,72,87)(H,73,82)(H,74,83)(H,75,81)(H,76,88)(H,77,89)(H,78,86)(H,79,85)/t37-,45-,46-,47-,48-,49-,54-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IKKYIPCELZIPRY-RNXDXMLZSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound