General Information of the Compound
| Compound ID |
CP0956812
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-6-((S)-1-((27S,30S)-27-(3-amino-3-oxopropyl)-1-(9H-fluoren-9-yl)-30-(3-guanidinopropyl)-3,25,28-trioxo-2,7,10,13,16,19,22-heptaoxa-4,26,29-triazahentriacontane)pyrrolidine-2-carboxamido)-18-(4-aminobutyl)-12-(hydroxymethyl)-1-imino-9-isobutyl-8-methyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C100H153BrN24O25
|
||||||||||||||||||
| Molecular Weight |
2171.371
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C100H153BrN24O25/c1-7-8-23-72(89(134)122-100(4,5)96(142)121-77(95(140)141)55-63-29-31-64(101)32-30-63)116-90(135)79-27-17-40-124(79)84(129)58-112-85(130)71(24-13-14-36-102)115-87(132)76(56-65-57-108-61-113-65)119-88(133)78(59-126)120-92(137)81(54-62(2)3)123(6)93(138)74(25-15-37-109-97(104)105)118-91(136)80-28-18-41-125(80)94(139)75(26-16-38-110-98(106)107)117-86(131)73(33-34-82(103)127)114-83(128)35-42-144-44-46-146-48-50-148-52-53-149-51-49-147-47-45-145-43-39-111-99(143)150-60-70-68-21-11-9-19-66(68)67-20-10-12-22-69(67)70/h9-12,19-22,29-32,57,61-62,70-81,126H,7-8,13-18,23-28,33-56,58-60,102H2,1-6H3,(H2,103,127)(H,108,113)(H,111,143)(H,112,130)(H,114,128)(H,115,132)(H,116,135)(H,117,131)(H,118,136)(H,119,133)(H,120,137)(H,121,142)(H,122,134)(H,140,141)(H4,104,105,109)(H4,106,107,110)/t71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GRDDQMKSGJAXKB-UZFCQPTCSA-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 | |||||||||||||||||||
| 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