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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-(7-hydroxy-2-oxo-2H-chromen-3-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: ALA1644434

PubChem CID: 53320858

Max Phase: Preclinical

Molecular Formula: C86H129N23O29

Molecular Weight: 1949.11

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(-c2cc3ccc(O)cc3oc2=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/C86H129N23O29/c1-5-44(2)71(106-83(134)60(28-33-70(121)122)102-82(133)59(27-32-69(119)120)101-81(132)58(26-31-68(117)118)97-73(124)45(3)91)85(136)105-61(38-47-18-21-50(110)22-19-47)75(126)93-42-65(112)95-56(24-29-66(113)114)80(131)104-62(40-49-43-109(108-107-49)63-39-48-20-23-51(111)41-64(48)138-86(63)137)84(135)103-57(25-30-67(115)116)76(127)94-46(4)74(125)98-53(15-7-11-35-88)78(129)100-55(17-9-13-37-90)79(130)99-54(16-8-12-36-89)77(128)96-52(72(92)123)14-6-10-34-87/h18-23,39,41,43-46,52-62,71,110-111H,5-17,24-38,40,42,87-91H2,1-4H3,(H2,92,123)(H,93,126)(H,94,127)(H,95,112)(H,96,128)(H,97,124)(H,98,125)(H,99,130)(H,100,129)(H,101,132)(H,102,133)(H,103,135)(H,104,131)(H,105,136)(H,106,134)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)/t44-,45-,46-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,71-/m0/s1

Standard InChI Key:  AGRMZCYWQNDBJK-RDUVVOLFSA-N

Molfile:  

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137133  1  0
135  8  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: 1949.11Molecular Weight (Monoisotopic): 1947.9327AlogP: ┄#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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