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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)-16-(4-hydroxybenzyl)-6,9,12,15,18,21,24,27-octaoxo-7-((1-(pyren-1-yl)-1H-1,2,3-triazol-4-yl)methyl)-5,8,11,14,17,20,23,26-octaazahentriacontane-1,31-dioic acid

main product photo

ID: ALA1644432

PubChem CID: 53319567

Max Phase: Preclinical

Molecular Formula: C93H133N23O26

Molecular Weight: 1989.22

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(-c2ccc3ccc4cccc5ccc2c3c45)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/C93H133N23O26/c1-5-49(2)79(113-91(140)67(34-40-76(127)128)109-90(139)66(33-39-75(125)126)108-89(138)65(32-38-74(123)124)104-81(130)50(3)98)93(142)112-68(45-52-21-27-57(117)28-22-52)83(132)100-47-71(118)102-63(30-36-72(119)120)88(137)111-69(46-56-48-116(115-114-56)70-35-26-55-24-23-53-15-14-16-54-25-29-58(70)78(55)77(53)54)92(141)110-64(31-37-73(121)122)84(133)101-51(4)82(131)105-60(18-7-11-42-95)86(135)107-62(20-9-13-44-97)87(136)106-61(19-8-12-43-96)85(134)103-59(80(99)129)17-6-10-41-94/h14-16,21-29,35,48-51,59-69,79,117H,5-13,17-20,30-34,36-47,94-98H2,1-4H3,(H2,99,129)(H,100,132)(H,101,133)(H,102,118)(H,103,134)(H,104,130)(H,105,131)(H,106,136)(H,107,135)(H,108,138)(H,109,139)(H,110,141)(H,111,137)(H,112,142)(H,113,140)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)/t49-,50-,51-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,79-/m0/s1

Standard InChI Key:  JRJAVAZROVUTFE-FIUHHUEMSA-N

Molfile:  

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122123  1  0
123124  1  0
124125  1  0
125126  1  0
127128  1  0
128130  1  0
130129  2  0
128131  1  1
131132  1  0
132133  1  0
133134  1  0
134135  1  0
  1  2  2  0
 83136  1  1
 11  3  2  0
136137  1  0
137138  2  0
  5 10  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
138139  1  0
139140  1  0
140141  2  0
141137  1  0
139 16  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: 1989.22Molecular Weight (Monoisotopic): 1987.9792AlogP: ┄#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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