(4S)-4-((2S)-2-acetamido-6-(5-((4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamido)-5-((S)-2-((S)-5-amino-1-((S)-1-((S)-5-amino-1-((S)-2-(2-((S)-1-((S)-4-amino-1-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-1,4-dioxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylamino)-2-oxoethylcarbamoyl)pyrrolidin-1-yl)-1,5-dioxopentan-2-ylamino)-1-oxo-3-(4-(phosphonooxy)phenyl)propan-2-ylamino)-1,5-dioxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-5-oxopentanoic acid

ID: ALA3427636

Chembl Id: CHEMBL3427636

PubChem CID: 118737947

Max Phase: Preclinical

Molecular Formula: C69H105N18O25PS

Molecular Weight: 1649.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C69H105N18O25PS/c1-35(2)30-44(59(73)98)81-64(103)46(32-53(72)91)83-61(100)40(21-25-56(94)95)77-55(93)33-75-65(104)48-11-8-28-86(48)67(106)42(20-24-52(71)90)80-63(102)45(31-37-15-17-38(18-16-37)112-113(109,110)111)82-62(101)41(19-23-51(70)89)78-66(105)49-12-9-29-87(49)68(107)43(22-26-57(96)97)79-60(99)39(76-36(3)88)10-6-7-27-74-54(92)14-5-4-13-50-58-47(34-114-50)84-69(108)85-58/h15-18,35,39-50,58H,4-14,19-34H2,1-3H3,(H2,70,89)(H2,71,90)(H2,72,91)(H2,73,98)(H,74,92)(H,75,104)(H,76,88)(H,77,93)(H,78,105)(H,79,99)(H,80,102)(H,81,103)(H,82,101)(H,83,100)(H,94,95)(H,96,97)(H2,84,85,108)(H2,109,110,111)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,58-/m0/s1

Standard InChI Key:  JBKGSESWINVGOD-HGOOQHIRSA-N

Alternative Forms

1. Parent:

   

   ALA3427636

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1649.74

Molecular Weight (Monoisotopic): 1648.6957

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References

1. Meyer C, Hoeger B, Chatterjee J, Köhn M..  (2015)  Azide-alkyne cycloaddition-mediated cyclization of phosphonopeptides and their evaluation as PTP1B binders and enrichment tools.,  23  (12): [PMID:25805211] [10.1016/j.bmc.2015.03.015]

Source

Source(1):

• Scientific Literature