[[4-[[3-[2-[3-[[(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]-3-oxo-propyl]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: ALA5081275

Chembl Id: CHEMBL5081275

PubChem CID: 166629785

Max Phase: Preclinical

Molecular Formula: C43H76N17O23P3S

Molecular Weight: 1324.17

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

Standard InChI:  InChI=1S/C43H76N17O23P3S/c1-43(2,20-80-86(77,78)83-85(75,76)79-19-26-32(66)33(82-84(72,73)74)41(81-26)60-22-56-31-35(45)54-21-55-37(31)60)34(67)40(71)50-12-8-27(62)49-13-15-87-14-9-28(63)59-25(18-61)39(70)53-17-30(65)58-24(7-5-11-51-42(47)48)38(69)52-16-29(64)57-23(36(46)68)6-3-4-10-44/h21-26,32-34,41,61,66-67H,3-20,44H2,1-2H3,(H2,46,68)(H,49,62)(H,50,71)(H,52,69)(H,53,70)(H,57,64)(H,58,65)(H,59,63)(H,75,76)(H,77,78)(H2,45,54,55)(H4,47,48,51)(H2,72,73,74)/t23-,24-,25-,26+,32+,33+,34?,41+/m0/s1

Standard InChI Key:  GXJAGZKFUWHSAH-IXIPRJPASA-N

Alternative Forms

1. Parent:

   

   ALA5081275

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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: 1324.17

Molecular Weight (Monoisotopic): 1323.4234

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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