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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-(naphthalen-1-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: ALA1644439

PubChem CID: 53318215

Max Phase: Preclinical

Molecular Formula: C87H131N23O26

Molecular Weight: 1915.14

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(-c2cccc3ccccc23)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/C87H131N23O26/c1-5-47(2)73(107-85(134)63(33-38-72(121)122)103-84(133)62(32-37-71(119)120)102-83(132)61(31-36-70(117)118)98-75(124)48(3)92)87(136)106-64(43-50-25-27-53(111)28-26-50)77(126)94-45-67(112)96-59(29-34-68(113)114)82(131)105-65(44-52-46-110(109-108-52)66-24-16-18-51-17-6-7-19-54(51)66)86(135)104-60(30-35-69(115)116)78(127)95-49(4)76(125)99-56(21-9-13-40-89)80(129)101-58(23-11-15-42-91)81(130)100-57(22-10-14-41-90)79(128)97-55(74(93)123)20-8-12-39-88/h6-7,16-19,24-28,46-49,55-65,73,111H,5,8-15,20-23,29-45,88-92H2,1-4H3,(H2,93,123)(H,94,126)(H,95,127)(H,96,112)(H,97,128)(H,98,124)(H,99,125)(H,100,130)(H,101,129)(H,102,132)(H,103,133)(H,104,135)(H,105,131)(H,106,136)(H,107,134)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)/t47-,48-,49-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,73-/m0/s1

Standard InChI Key:  RTNCOSJNZWQUDH-XEJNSEFWSA-N

Molfile:  

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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: 1915.14Molecular Weight (Monoisotopic): 1913.9636AlogP: ┄#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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