(S)-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)-4-(6-aminohexanamido)-5-oxopentanoic acid

ID: ALA4284706

Chembl Id: CHEMBL4284706

PubChem CID: 145991471

Max Phase: Preclinical

Molecular Formula: C82H135N23O22

Molecular Weight: 1795.12

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](CCC(=O)O)NC(=O)CCCCCN)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/C82H135N23O22/c1-12-45(10)65(76(121)99-64(44(8)9)75(120)101-66(46(11)106)80(125)104-33-19-23-55(104)70(115)92-49(81(126)127)21-16-30-89-82(86)87)100-69(114)51(37-58(84)107)93-68(113)50(35-41(2)3)94-71(116)54-22-18-32-103(54)79(124)57-25-20-34-105(57)77(122)52(36-47-39-88-40-90-47)96-73(118)62(42(4)5)98-74(119)63(43(6)7)97-72(117)56-24-17-31-102(56)78(123)53(38-59(85)108)95-67(112)48(27-28-61(110)111)91-60(109)26-14-13-15-29-83/h39-46,48-57,62-66,106H,12-38,83H2,1-11H3,(H2,84,107)(H2,85,108)(H,88,90)(H,91,109)(H,92,115)(H,93,113)(H,94,116)(H,95,112)(H,96,118)(H,97,117)(H,98,119)(H,99,121)(H,100,114)(H,101,120)(H,110,111)(H,126,127)(H4,86,87,89)/t45-,46+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  PSFWDMFGDHKQSZ-RMJYWBEUSA-N

Alternative Forms

1. Parent:

   

   ALA4284706

   ---

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: 1795.12

Molecular Weight (Monoisotopic): 1794.0152

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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