(S)-4-amino-5-((S)-4-amino-1-((S)-2-((S)-1-((S)-1-((S)-1-((S)-2-((S)-2-((2R,3S,6S,9S,12S,15S)-12-(2-amino-2-oxoethyl)-9-sec-butyl-3-((S)-2-((S)-1-carboxy-4-guanidinobutylcarbamoyl)pyrrolidine-1-carbonyl)-2-hydroxy-6-isopropyl-17-methyl-5,8,11,14-tetraoxo-4,7,10,13-tetraazaoctadecan-15-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-1,4-dioxobutan-2-ylamino)-5-oxopentanoic acid

ID: ALA4277461

Chembl Id: CHEMBL4277461

PubChem CID: 145982456

Max Phase: Preclinical

Molecular Formula: C76H124N22O21

Molecular Weight: 1681.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C76H124N22O21/c1-12-40(10)59(70(113)92-58(39(8)9)69(112)94-60(41(11)99)74(117)97-28-16-20-50(97)64(107)85-44(75(118)119)18-13-25-83-76(80)81)93-63(106)46(32-53(78)100)86-62(105)45(30-36(2)3)87-65(108)49-19-15-27-96(49)73(116)52-22-17-29-98(52)71(114)47(31-42-34-82-35-84-42)89-67(110)56(37(4)5)91-68(111)57(38(6)7)90-66(109)51-21-14-26-95(51)72(115)48(33-54(79)101)88-61(104)43(77)23-24-55(102)103/h34-41,43-52,56-60,99H,12-33,77H2,1-11H3,(H2,78,100)(H2,79,101)(H,82,84)(H,85,107)(H,86,105)(H,87,108)(H,88,104)(H,89,110)(H,90,109)(H,91,111)(H,92,113)(H,93,106)(H,94,112)(H,102,103)(H,118,119)(H4,80,81,83)/t40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  FJFPGDXPRWHTPR-HDQYJMDWSA-N

Alternative Forms

1. Parent:

   

   ALA4277461

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1681.96

Molecular Weight (Monoisotopic): 1680.9311

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References

1. Tapeinou A, Giannopoulou E, Simal C, Hansen BE, Kalofonos H, Apostolopoulos V, Vlamis-Gardikas A, Tselios T..  (2018)  Design, synthesis and evaluation of an anthraquinone derivative conjugated to myelin basic protein immunodominant (MBP85-99) epitope: Towards selective immunosuppression.,  143  [PMID:29216561] [10.1016/j.ejmech.2017.11.063]

Source

Source(1):

• Scientific Literature