(4S)-5-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[(2S)-2-[(2S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S,2S)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-1-carboxy-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]amino]-4-[6-[3-[[2-[4-[(4-hydroxy-9,10-dioxo-1-anthryl)amino]butylamino]-2-oxo-ethyl]disulfanyl]propanoylamino]hexanoylamino]-5-oxo-pentanoic acid

ID: ALA4292594

Chembl Id: CHEMBL4292594

PubChem CID: 145988965

Max Phase: Preclinical

Molecular Formula: C105H157N25O27S2

Molecular Weight: 2265.69

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)CCCCCNC(=O)CCSSCC(=O)NCCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=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/C105H157N25O27S2/c1-12-58(10)86(99(151)124-85(57(8)9)98(150)126-87(59(11)131)103(155)129-44-23-29-71(129)93(145)117-65(104(156)157)27-20-41-114-105(108)109)125-92(144)67(49-75(106)133)118-91(143)66(47-54(2)3)119-94(146)70-28-22-43-128(70)102(154)73-31-24-45-130(73)100(152)68(48-60-51-110-53-115-60)121-96(148)83(55(4)5)123-97(149)84(56(6)7)122-95(147)72-30-21-42-127(72)101(153)69(50-76(107)134)120-90(142)64(34-36-80(138)139)116-78(136)32-14-13-17-39-112-77(135)37-46-158-159-52-79(137)113-40-19-18-38-111-63-33-35-74(132)82-81(63)88(140)61-25-15-16-26-62(61)89(82)141/h15-16,25-26,33,35,51,53-59,64-73,83-87,111,131-132H,12-14,17-24,27-32,34,36-50,52H2,1-11H3,(H2,106,133)(H2,107,134)(H,110,115)(H,112,135)(H,113,137)(H,116,136)(H,117,145)(H,118,143)(H,119,146)(H,120,142)(H,121,148)(H,122,147)(H,123,149)(H,124,151)(H,125,144)(H,126,150)(H,138,139)(H,156,157)(H4,108,109,114)/t58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,83-,84-,85-,86-,87-/m0/s1

Standard InChI Key:  BNRSVCMAPACQAD-OSOMLRRUSA-N

Alternative Forms

1. Parent:

   

   ALA4292594

   ---

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: 2265.69

Molecular Weight (Monoisotopic): 2264.1122

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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