[[4-[[3-[2-[3-[[(1S)-2-[[2-[[(1S)-1-[[2-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]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: ALA5077510

Chembl Id: CHEMBL5077510

PubChem CID: 166626874

Max Phase: Preclinical

Molecular Formula: C40H69N16O23P3S

Molecular Weight: 1267.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CCSCCNC(=O)CCNC(=O)C(O)C(C)(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(N)=O

Standard InChI:  InChI=1S/C40H69N16O23P3S/c1-20(33(42)64)53-26(60)13-48-35(65)21(5-4-8-47-39(43)44)54-27(61)14-49-36(66)22(15-57)55-25(59)7-11-83-12-10-45-24(58)6-9-46-37(67)31(63)40(2,3)17-76-82(73,74)79-81(71,72)75-16-23-29(62)30(78-80(68,69)70)38(77-23)56-19-52-28-32(41)50-18-51-34(28)56/h18-23,29-31,38,57,62-63H,4-17H2,1-3H3,(H2,42,64)(H,45,58)(H,46,67)(H,48,65)(H,49,66)(H,53,60)(H,54,61)(H,55,59)(H,71,72)(H,73,74)(H2,41,50,51)(H4,43,44,47)(H2,68,69,70)/t20-,21-,22-,23+,29+,30+,31?,38+/m0/s1

Standard InChI Key:  CBMHCGBRSLTYIH-DPNOJTNISA-N

Alternative Forms

1. Parent:

   

   ALA5077510

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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: 1267.07

Molecular Weight (Monoisotopic): 1266.3655

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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