[[4-[[3-[2-[2-[[(1S)-2-[[2-[[(1S)-1-[[2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-2-oxo-ethyl]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-butoxy]-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

ID: ALA5093444

Chembl Id: CHEMBL5093444

PubChem CID: 166631849

Max Phase: Preclinical

Molecular Formula: C42H74N17O23P3S

Molecular Weight: 1310.14

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(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C42H74N17O23P3S/c1-42(2,19-79-85(76,77)82-84(74,75)78-17-25-31(65)32(81-83(71,72)73)40(80-25)59-21-55-30-34(44)53-20-54-36(30)59)33(66)39(70)49-11-8-26(61)48-12-13-86-18-29(64)58-24(16-60)38(69)52-15-28(63)57-23(7-5-10-50-41(46)47)37(68)51-14-27(62)56-22(35(45)67)6-3-4-9-43/h20-25,31-33,40,60,65-66H,3-19,43H2,1-2H3,(H2,45,67)(H,48,61)(H,49,70)(H,51,68)(H,52,69)(H,56,62)(H,57,63)(H,58,64)(H,74,75)(H,76,77)(H2,44,53,54)(H4,46,47,50)(H2,71,72,73)/t22-,23-,24-,25+,31+,32+,33?,40+/m0/s1

Standard InChI Key:  KYQGKUVAYFDDCW-YFDVULCBSA-N

Alternative Forms

1. Parent:

   

   ALA5093444

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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: 1310.14

Molecular Weight (Monoisotopic): 1309.4077

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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