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(4S,7S,10S,16S,19S,22S,25S,28S)-4-((2S,5S,8S,11S,14S)-18-amino-5,8,11-tris(4-aminobutyl)-14-carbamoyl-3,6,9,12-tetraoxo-4,7,10,13-tetraazaoctadecan-2-ylcarbamoyl)-28-((S)-2-aminopropanamido)-19-sec-butyl-10,22,25-tris(2-carboxyethyl)-7-((1-(2-(5-(dimethylamino)naphthalene-1-sulfonamido)ethyl)-1H-1,2,3-triazol-4-yl)methyl)-16-(4-hydroxybenzyl)-6,9,12,15,18,21,24,27-octaoxo-5,8,11,14,17,20,23,26-octaazahentriacontane-1,31-dioic acid

main product photo

ID: ALA1644437

PubChem CID: 53318213

Max Phase: Preclinical

Molecular Formula: C91H141N25O28S

Molecular Weight: 2065.34

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn(CCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C91H141N25O28S/c1-7-50(2)77(112-89(140)66(34-39-76(127)128)108-88(139)65(33-38-75(125)126)107-87(138)64(32-37-74(123)124)103-79(130)51(3)96)91(142)111-67(46-53-26-28-55(117)29-27-53)81(132)98-48-71(118)101-62(30-35-72(119)120)86(137)110-68(47-54-49-116(114-113-54)45-44-99-145(143,144)70-25-17-18-56-57(70)19-16-24-69(56)115(5)6)90(141)109-63(31-36-73(121)122)82(133)100-52(4)80(131)104-59(21-9-13-41-93)84(135)106-61(23-11-15-43-95)85(136)105-60(22-10-14-42-94)83(134)102-58(78(97)129)20-8-12-40-92/h16-19,24-29,49-52,58-68,77,99,117H,7-15,20-23,30-48,92-96H2,1-6H3,(H2,97,129)(H,98,132)(H,100,133)(H,101,118)(H,102,134)(H,103,130)(H,104,131)(H,105,136)(H,106,135)(H,107,138)(H,108,139)(H,109,141)(H,110,137)(H,111,142)(H,112,140)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)/t50-,51-,52-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,77-/m0/s1

Standard InChI Key:  OJXHURNORYYTML-KEXCQWTMSA-N

Molfile:  

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104106  1  0
106105  2  0
104107  1  6
107108  1  0
108109  1  0
109110  1  0
110111  1  0
112113  1  0
113115  1  0
115114  2  0
113116  1  1
116117  1  0
117118  1  0
118119  1  0
119120  1  0
121122  1  0
122124  1  0
124123  2  0
122125  1  6
125126  1  0
126127  1  0
127128  1  0
128129  1  0
130131  1  0
131133  1  0
133132  2  0
131134  1  1
134135  1  0
135136  1  0
136137  1  0
137138  1  0
  5  4  1  0
 16 17  1  0
 86139  1  1
  5 10  1  0
139140  1  0
140141  2  0
 14 18  2  0
  6  7  1  0
 14 19  2  0
  7  8  2  0
141142  1  0
142143  1  0
143144  2  0
144140  1  0
142 17  1  0
M  END

Associated Targets(Human)

LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 2065.34Molecular Weight (Monoisotopic): 2064.0099AlogP: ┄#Rotatable Bonds: ┄
Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄
#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄
Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄

References

1. Kamaruddin MA, Ung P, Hossain MI, Jarasrassamee B, O'Malley W, Thompson P, Scanlon D, Cheng HC, Graham B..  (2011)  A facile, click chemistry-based approach to assembling fluorescent chemosensors for protein tyrosine kinases.,  21  (1): [PMID:21111620] [10.1016/j.bmcl.2010.11.005]

Source

Source(1):

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