General Information of the Compound
| Compound ID |
CP0715608
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((4R,20R)-4-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-6,15-bis(3-amino-3-oxopropyl)-3-((5S,8S,11S,14S,17S)-1-amino-5-(2-amino-2-oxoethyl)-8-(2-carboxyethyl)-11-isobutyl-18-(4-methoxyphenyl)-11-methyl-14-(naphthalen-2-ylmethyl)-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-ylcarbamoyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-18-ylcarbamoyl)-20-acetamido-2,10,14-trioxo-12-oxa-3,9,15-triazahenicosanamido)-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-isobutyl-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C166H224N38O45S2
|
||||||||||||||||||
| Molecular Weight |
3535.973
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(=O)[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H](NC(C)=O)C(=O)N[C@H]3CCSC[C@@H](C(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC3=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C166H224N38O45S2/c1-85(2)75-165(9,163(245)199-113(51-57-137(219)220)147(229)193-123(73-131(171)213)141(223)179-79-133(173)215)203-159(241)119(69-93-35-41-95-25-13-15-27-97(95)65-93)191-153(235)117(67-91-37-43-101(247-11)44-38-91)189-157(239)125-83-250-63-59-115(149(231)183-111(49-55-129(169)211)151(233)201-139(87(5)205)161(243)195-121(71-99-77-177-105-31-19-17-29-103(99)105)155(237)185-109(145(227)197-125)47-53-127(167)209)187-143(225)107(181-89(7)207)33-21-23-61-175-135(217)81-249-82-136(218)176-62-24-22-34-108(182-90(8)208)144(226)188-116-60-64-251-84-126(198-146(228)110(48-54-128(168)210)186-156(238)122(72-100-78-178-106-32-20-18-30-104(100)106)196-162(244)140(88(6)206)202-152(234)112(184-150(116)232)50-56-130(170)212)158(240)190-118(68-92-39-45-102(248-12)46-40-92)154(236)192-120(70-94-36-42-96-26-14-16-28-98(96)66-94)160(242)204-166(10,76-86(3)4)164(246)200-114(52-58-138(221)222)148(230)194-124(74-132(172)214)142(224)180-80-134(174)216/h13-20,25-32,35-46,65-66,77-78,85-88,107-126,139-140,177-178,205-206H,21-24,33-34,47-64,67-76,79-84H2,1-12H3,(H2,167,209)(H2,168,210)(H2,169,211)(H2,170,212)(H2,171,213)(H2,172,214)(H2,173,215)(H2,174,216)(H,175,217)(H,176,218)(H,179,223)(H,180,224)(H,181,207)(H,182,208)(H,183,231)(H,184,232)(H,185,237)(H,186,238)(H,187,225)(H,188,226)(H,189,239)(H,190,240)(H,191,235)(H,192,236)(H,193,229)(H,194,230)(H,195,243)(H,196,244)(H,197,227)(H,198,228)(H,199,245)(H,200,246)(H,201,233)(H,202,234)(H,203,241)(H,204,242)(H,219,220)(H,221,222)/t87-,88-,107-,108-,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,139+,140+,165+,166+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UJYOOKYBRNTUBA-RLGIXCFVSA-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