ID: ALA4175991

Max Phase: Preclinical

Molecular Formula: C61H82N2O24

Molecular Weight: 1227.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1c[nH]c2ccccc12)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/C61H82N2O24/c1-24-38(83-43-19-39(51(67)26(3)79-43)84-42-18-37(64)50(66)25(2)78-42)17-31-14-30-15-34(57(76-8)59(73)63-36(60(74)77-9)16-32-23-62-35-13-11-10-12-33(32)35)56(55(71)48(30)54(70)47(31)49(24)65)87-45-21-40(52(68)28(5)81-45)85-44-20-41(53(69)27(4)80-44)86-46-22-61(7,75)58(72)29(6)82-46/h10-14,17,23,25-29,34,36-37,39-46,50-53,56-58,62,64-70,72,75H,15-16,18-22H2,1-9H3,(H,63,73)/t25-,26-,27-,28-,29-,34-,36+,37-,39-,40-,41-,42+,43+,44+,45+,46+,50-,51-,52-,53+,56+,57+,58-,61+/m1/s1

Standard InChI Key:  HDFPUIGVWMMVMM-CPYVCCANSA-N

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

Properties

Molecular Weight: 1227.32

Molecular Weight (Monoisotopic): 1226.5258

AlogP:

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HBA:

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HBA (Lipinski):

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CX Basic pKa:

CX LogP:

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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