[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [4-[[3-[2-[3-[[(1S)-2-[[2-[[(1S)-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-3-oxo-propyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate

ID: ALA5083117

Chembl Id: CHEMBL5083117

PubChem CID: 166629631

Max Phase: Preclinical

Molecular Formula: C35H61N14O21P3S

Molecular Weight: 1138.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C35H61N14O21P3S/c1-35(2,15-67-73(64,65)70-72(62,63)66-14-20-25(54)26(69-71(59,60)61)33(68-20)49-17-46-24-28(36)44-16-45-30(24)49)27(55)32(58)41-8-5-21(51)40-9-11-74-10-6-22(52)48-19(13-50)31(57)43-12-23(53)47-18(29(37)56)4-3-7-42-34(38)39/h16-20,25-27,33,50,54-55H,3-15H2,1-2H3,(H2,37,56)(H,40,51)(H,41,58)(H,43,57)(H,47,53)(H,48,52)(H,62,63)(H,64,65)(H2,36,44,45)(H4,38,39,42)(H2,59,60,61)/t18-,19-,20+,25+,26+,27?,33+/m0/s1

Standard InChI Key:  OGNKJQUKEAVEJP-COAFRRLOSA-N

Alternative Forms

1. Parent:

   

   ALA5083117

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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: 1138.94

Molecular Weight (Monoisotopic): 1138.3069

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References

1. Deng Y, Deng S, Ho YH, Gardner SM, Huang Z, Marmorstein R, Huang R..  (2021)  Novel Bisubstrate Inhibitors for Protein N-Terminal Acetyltransferase D.,  64  (12.0): [PMID:34110812] [10.1021/acs.jmedchem.1c00141]

Source

Source(1):

• Scientific Literature