[[4-[[3-[2-[2-[[(1S)-2-[[2-[[(1S)-1-[(2-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: ALA5075404

Chembl Id: CHEMBL5075404

PubChem CID: 166626648

Max Phase: Preclinical

Molecular Formula: C36H62N15O22P3S

Molecular Weight: 1181.96

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(N)=O

Standard InChI:  InChI=1S/C36H62N15O22P3S/c1-36(2,15-70-76(67,68)73-75(65,66)69-13-20-26(57)27(72-74(62,63)64)34(71-20)51-17-48-25-29(38)46-16-47-30(25)51)28(58)33(61)42-7-5-22(54)41-8-9-77-14-24(56)50-19(12-52)32(60)45-11-23(55)49-18(4-3-6-43-35(39)40)31(59)44-10-21(37)53/h16-20,26-28,34,52,57-58H,3-15H2,1-2H3,(H2,37,53)(H,41,54)(H,42,61)(H,44,59)(H,45,60)(H,49,55)(H,50,56)(H,65,66)(H,67,68)(H2,38,46,47)(H4,39,40,43)(H2,62,63,64)/t18-,19-,20+,26+,27+,28?,34+/m0/s1

Standard InChI Key:  SFFXBULETHWEOW-VJBKIIAZSA-N

Alternative Forms

1. Parent:

   

   ALA5075404

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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: 1181.96

Molecular Weight (Monoisotopic): 1181.3127

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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