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(4S,7S,10S,16S,19S,22S,25S,28S)-7-((1-((7-acetamido-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: ALA1644436

PubChem CID: 53316910

Max Phase: Preclinical

Molecular Formula: C89H134N24O29

Molecular Weight: 2004.19

Molecule Type: Small molecule

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(NC(C)=O)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/C89H134N24O29/c1-6-46(2)75(110-87(139)64(29-34-73(125)126)106-86(138)63(28-33-72(123)124)105-85(137)62(27-32-71(121)122)101-77(129)47(3)94)89(141)109-65(39-50-19-22-54(115)23-20-50)79(131)96-43-68(116)99-60(25-30-69(117)118)84(136)108-66(41-53-45-113(112-111-53)44-51-40-74(127)142-67-42-52(98-49(5)114)21-24-55(51)67)88(140)107-61(26-31-70(119)120)80(132)97-48(4)78(130)102-57(16-8-12-36-91)82(134)104-59(18-10-14-38-93)83(135)103-58(17-9-13-37-92)81(133)100-56(76(95)128)15-7-11-35-90/h19-24,40,42,45-48,56-66,75,115H,6-18,25-39,41,43-44,90-94H2,1-5H3,(H2,95,128)(H,96,131)(H,97,132)(H,98,114)(H,99,116)(H,100,133)(H,101,129)(H,102,130)(H,103,135)(H,104,134)(H,105,137)(H,106,138)(H,107,140)(H,108,136)(H,109,141)(H,110,139)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t46-,47-,48-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,75-/m0/s1

Standard InChI Key:  QJODJOSNZROWOJ-ILIPIGEYSA-N

Molfile:  

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119122  1  6
122123  1  0
123124  1  0
124125  1  0
125126  1  0
127128  1  0
128130  1  0
130129  2  0
128131  1  1
131132  1  0
132133  1  0
133134  1  0
134135  1  0
  1  4  2  0
 13 14  1  0
 83136  1  1
  2  3  2  0
136137  1  0
137138  2  0
 14 15  1  0
  3  6  1  0
 14 16  2  0
  5  4  1  0
138139  1  0
139140  1  0
140141  2  0
141137  1  0
139 11  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: Small moleculeTopical: 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: 2004.19Molecular Weight (Monoisotopic): 2002.9749AlogP: ┄#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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