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(4S,7S,10S,16S,19S,22S,25S,28S)-7-((1-((7-amino-2-oxo-2H-chromen-4-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)-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-5,8,11,14,17,20,23,26-octaazahentriacontane-1,31-dioic acid

main product photo

ID: ALA1644435

PubChem CID: 53319569

Max Phase: Preclinical

Molecular Formula: C87H132N24O28

Molecular Weight: 1962.15

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(Cc2cc(=O)oc3cc(N)ccc23)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/C87H132N24O28/c1-5-45(2)73(108-85(136)62(28-33-71(122)123)104-84(135)61(27-32-70(120)121)103-83(134)60(26-31-69(118)119)99-75(126)46(3)92)87(138)107-63(38-48-18-21-52(112)22-19-48)77(128)95-42-66(113)97-58(24-29-67(114)115)82(133)106-64(41-51-44-111(110-109-51)43-49-39-72(124)139-65-40-50(93)20-23-53(49)65)86(137)105-59(25-30-68(116)117)78(129)96-47(4)76(127)100-55(15-7-11-35-89)80(131)102-57(17-9-13-37-91)81(132)101-56(16-8-12-36-90)79(130)98-54(74(94)125)14-6-10-34-88/h18-23,39-40,44-47,54-64,73,112H,5-17,24-38,41-43,88-93H2,1-4H3,(H2,94,125)(H,95,128)(H,96,129)(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,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)/t45-,46-,47-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,73-/m0/s1

Standard InChI Key:  HXMCPXGTLUNXAH-AVURGHENSA-N

Molfile:  

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  7  8  2  0
135136  1  0
136137  1  0
137138  2  0
138134  1  0
136 12  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: 1962.15Molecular Weight (Monoisotopic): 1960.9643AlogP: ┄#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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