(S)-methyl 3-(5-(allyloxy)-1H-indol-3-yl)-2-((S)-2-((2R,3S)-3-((2S,4R,5R,6R)-4-((2S,4R,5S,6R)-4-((2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-7-((2S,4R,5R,6R)-4-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)-2-methoxyacetamido)propanoate

ID: ALA4164701

Chembl Id: CHEMBL4164701

PubChem CID: 145959813

Max Phase: Preclinical

Molecular Formula: C64H86N2O25

Molecular Weight: 1283.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc2[nH]cc(C[C@H](NC(=O)[C@@H](OC)[C@@H]3Cc4cc5cc(O[C@H]6C[C@@H](O[C@H]7C[C@@H](O)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)c(C)c(O)c5c(O)c4C(=O)[C@H]3O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)OC)c2c1

Standard InChI:  InChI=1S/C64H86N2O25/c1-11-14-81-35-12-13-38-36(19-35)34(25-65-38)17-39(63(77)80-10)66-62(76)60(79-9)37-16-32-15-33-18-41(87-46-21-42(54(70)28(4)83-46)88-45-20-40(67)53(69)27(3)82-45)26(2)52(68)50(33)57(73)51(32)58(74)59(37)91-48-23-43(55(71)30(6)85-48)89-47-22-44(56(72)29(5)84-47)90-49-24-64(8,78)61(75)31(7)86-49/h11-13,15,18-19,25,27-31,37,39-40,42-49,53-56,59-61,65,67-73,75,78H,1,14,16-17,20-24H2,2-10H3,(H,66,76)/t27-,28-,29-,30-,31-,37-,39+,40-,42-,43-,44-,45+,46+,47+,48+,49+,53-,54-,55-,56+,59+,60+,61-,64+/m1/s1

Standard InChI Key:  LLSHFMCLLKQHRI-AEDZOWAMSA-N

Alternative Forms

1. Parent:

   

   ALA4164701

   ---

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: 1283.38

Molecular Weight (Monoisotopic): 1282.5520

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References

1. Mitra P, Eckenrode JM, Mandal A, Jha AK, Salem SM, Leggas M, Rohr J..  (2018)  Development of Mithramycin Analogues with Increased Selectivity toward ETS Transcription Factor Expressing Cancers.,  61  (17): [PMID:30114371] [10.1021/acs.jmedchem.8b01107]

Source

Source(1):

• Scientific Literature