(S)-methyl 2-((S)-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)-3-phenylpropanamido)-3-(1H-indol-3-yl)propanoate

ID: ALA4174022

Chembl Id: CHEMBL4174022

PubChem CID: 145949336

Max Phase: Preclinical

Molecular Formula: C70H91N3O25

Molecular Weight: 1374.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](OC)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1

Standard InChI:  InChI=1S/C70H91N3O25/c1-30-46(94-51-25-47(59(77)32(3)90-51)95-50-24-45(74)58(76)31(2)89-50)23-38-20-37-21-41(65(87-8)68(84)72-43(19-36-15-11-10-12-16-36)67(83)73-44(69(85)88-9)22-39-29-71-42-18-14-13-17-40(39)42)64(63(81)56(37)62(80)55(38)57(30)75)98-53-27-48(60(78)34(5)92-53)96-52-26-49(61(79)33(4)91-52)97-54-28-70(7,86)66(82)35(6)93-54/h10-18,20,23,29,31-35,41,43-45,47-54,58-61,64-66,71,74-80,82,86H,19,21-22,24-28H2,1-9H3,(H,72,84)(H,73,83)/t31-,32-,33-,34-,35-,41-,43+,44+,45-,47-,48-,49-,50+,51+,52+,53+,54+,58-,59-,60-,61+,64+,65+,66-,70+/m1/s1

Standard InChI Key:  RTSHUSWCXRJSPW-RXLHYCJWSA-N

Alternative Forms

1. Parent:

   

   ALA4174022

   ---

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: 1374.49

Molecular Weight (Monoisotopic): 1373.5942

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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