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

ID: ALA5090533

Chembl Id: CHEMBL5090533

PubChem CID: 166631751

Max Phase: Preclinical

Molecular Formula: C34H59N14O21P3S

Molecular Weight: 1124.91

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)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C34H59N14O21P3S/c1-34(2,14-66-72(63,64)69-71(61,62)65-12-19-24(53)25(68-70(58,59)60)32(67-19)48-16-45-23-27(35)43-15-44-29(23)48)26(54)31(57)40-7-5-20(50)39-8-9-73-13-22(52)47-18(11-49)30(56)42-10-21(51)46-17(28(36)55)4-3-6-41-33(37)38/h15-19,24-26,32,49,53-54H,3-14H2,1-2H3,(H2,36,55)(H,39,50)(H,40,57)(H,42,56)(H,46,51)(H,47,52)(H,61,62)(H,63,64)(H2,35,43,44)(H4,37,38,41)(H2,58,59,60)/t17-,18-,19+,24+,25+,26?,32+/m0/s1

Standard InChI Key:  QKOHKSNGYJMRHS-ACCJOOSOSA-N

Alternative Forms

1. Parent:

   

   ALA5090533

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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: 1124.91

Molecular Weight (Monoisotopic): 1124.2913

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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