General Information of the Compound
| Compound ID |
CP0149035
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| Compound Name |
(S)-N-((S)-6-amino-1-((S)-6-amino-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-1-oxo-6-palmitamidohexan-2-ylamino)-1-oxohexan-2-ylamino)-1-oxohexan-2-yl)-1-(2-((S)-2-((S)-2-((S)-2-(2-((S)-2-((S)-2-((S)-4-amino-2-((S)-2-((2S,3R)-2-((S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxybutanamido)-4-methylpentanamido)-4-oxobutanamido)-3-hydroxypropanamido)propanamido)acetamido)-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido)-4-methylpentanamido)acetyl)pyrrolidine-2-carboxamide
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| Synonyms |
CHEMBL499807
[Sar1Gly]GAL-B2
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| Structure |
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| Formula |
C103H172N24O22
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| Molecular Weight |
2098.655
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C103H172N24O22/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-41-85(132)110-49-32-28-39-74(93(139)117-72(90(109)136)36-25-29-46-104)119-94(140)73(37-26-30-47-105)118-95(141)75(38-27-31-48-106)120-102(148)83-40-33-50-127(83)88(135)60-113-92(138)76(51-62(2)3)121-96(142)77(52-63(4)5)122-98(144)79(54-67-42-44-69(130)45-43-67)116-87(134)59-112-91(137)65(8)114-101(147)82(61-128)125-99(145)81(56-84(108)131)123-97(143)78(53-64(6)7)124-103(149)89(66(9)129)126-100(146)80(115-86(133)57-107)55-68-58-111-71-35-24-23-34-70(68)71/h23-24,34-35,42-45,58,62-66,72-83,89,111,128-130H,10-22,25-33,36-41,46-57,59-61,104-107H2,1-9H3,(H2,108,131)(H2,109,136)(H,110,132)(H,112,137)(H,113,138)(H,114,147)(H,115,133)(H,116,134)(H,117,139)(H,118,141)(H,119,140)(H,120,148)(H,121,142)(H,122,144)(H,123,143)(H,124,149)(H,125,145)(H,126,146)/t65-,66+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1
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| InChIKey |
FUVBWPLFMCRKPJ-RUUCUJBTSA-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
Clinical Information about the Compound