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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-ethyl-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)-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: ALA1644433

PubChem CID: 53319568

Max Phase: Preclinical

Molecular Formula: C91H134N24O28

Molecular Weight: 2012.21

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(-c2ccc3c4c(cccc24)C(=O)N(CC)C3=O)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/C91H134N24O28/c1-6-47(3)75(111-87(139)64(32-38-73(126)127)107-86(138)63(31-37-72(124)125)106-85(137)62(30-36-71(122)123)102-77(129)48(4)96)89(141)110-65(43-50-23-25-52(116)26-24-50)79(131)98-45-68(117)100-60(28-34-69(118)119)84(136)109-66(44-51-46-115(113-112-51)67-33-27-55-74-53(67)17-16-18-54(74)90(142)114(7-2)91(55)143)88(140)108-61(29-35-70(120)121)80(132)99-49(5)78(130)103-57(20-9-13-40-93)82(134)105-59(22-11-15-42-95)83(135)104-58(21-10-14-41-94)81(133)101-56(76(97)128)19-8-12-39-92/h16-18,23-27,33,46-49,56-66,75,116H,6-15,19-22,28-32,34-45,92-96H2,1-5H3,(H2,97,128)(H,98,131)(H,99,132)(H,100,117)(H,101,133)(H,102,129)(H,103,130)(H,104,135)(H,105,134)(H,106,137)(H,107,138)(H,108,140)(H,109,136)(H,110,141)(H,111,139)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/t47-,48-,49-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,75-/m0/s1

Standard InChI Key:  MMPHDLMXWPFDFB-XPJVUAFGSA-N

Molfile:  

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114115  1  0
115116  1  0
116117  1  0
117118  1  0
119120  1  0
120122  1  0
122121  2  0
120123  1  6
123124  1  0
124125  1  0
125126  1  0
126127  1  0
128129  1  0
129131  1  0
131130  2  0
129132  1  1
132133  1  0
133134  1  0
134135  1  0
135136  1  0
  8  9  2  0
  3  4  2  0
 84137  1  1
  9  4  1  0
137138  1  0
138139  2  0
  1  2  2  0
  1  8  1  0
  2  3  1  0
139140  1  0
140141  1  0
141142  2  0
142138  1  0
140  5  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: 2012.21Molecular Weight (Monoisotopic): 2010.9799AlogP: ┄#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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