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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)-7-((1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-1H-1,2,3-triazol-4-yl)methyl)-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: ALA1644438

PubChem CID: 53318214

Max Phase: Preclinical

Molecular Formula: C87H132N24O27

Molecular Weight: 1946.15

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(-c2ccc3c(C)cc(=O)[nH]c3c2)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/C87H132N24O27/c1-6-45(2)73(108-85(136)62(29-34-72(123)124)104-84(135)61(28-33-71(121)122)103-83(134)60(27-32-70(119)120)99-75(126)47(4)92)87(138)107-64(40-49-19-22-52(112)23-20-49)77(128)94-43-67(114)96-58(25-30-68(115)116)82(133)106-65(41-50-44-111(110-109-50)51-21-24-53-46(3)39-66(113)97-63(53)42-51)86(137)105-59(26-31-69(117)118)78(129)95-48(5)76(127)100-55(16-8-12-36-89)80(131)102-57(18-10-14-38-91)81(132)101-56(17-9-13-37-90)79(130)98-54(74(93)125)15-7-11-35-88/h19-24,39,42,44-45,47-48,54-62,64-65,73,112H,6-18,25-38,40-41,43,88-92H2,1-5H3,(H2,93,125)(H,94,128)(H,95,129)(H,96,114)(H,97,113)(H,98,130)(H,99,126)(H,100,127)(H,101,132)(H,102,131)(H,103,134)(H,104,135)(H,105,137)(H,106,133)(H,107,138)(H,108,136)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/t45-,47-,48-,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-,65-,73-/m0/s1

Standard InChI Key:  XBDPZGVAJGTZDH-SPPVCCQISA-N

Molfile:  

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136137  2  0
137133  1  0
135  1  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: 1946.15Molecular Weight (Monoisotopic): 1944.9694AlogP: ┄#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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