[[4-[[3-[2-[3-[[(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]-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: ALA5077025

Chembl Id: CHEMBL5077025

PubChem CID: 166625944

Max Phase: Preclinical

Molecular Formula: C37H64N15O22P3S

Molecular Weight: 1195.99

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(N)=O

Standard InChI:  InChI=1S/C37H64N15O22P3S/c1-37(2,16-71-77(68,69)74-76(66,67)70-15-21-27(58)28(73-75(63,64)65)35(72-21)52-18-49-26-30(39)47-17-48-31(26)52)29(59)34(62)43-8-5-23(55)42-9-11-78-10-6-24(56)51-20(14-53)33(61)46-13-25(57)50-19(4-3-7-44-36(40)41)32(60)45-12-22(38)54/h17-21,27-29,35,53,58-59H,3-16H2,1-2H3,(H2,38,54)(H,42,55)(H,43,62)(H,45,60)(H,46,61)(H,50,57)(H,51,56)(H,66,67)(H,68,69)(H2,39,47,48)(H4,40,41,44)(H2,63,64,65)/t19-,20-,21+,27+,28+,29?,35+/m0/s1

Standard InChI Key:  YQGVUJVQAVLSJD-SQJDFVELSA-N

Alternative Forms

1. Parent:

   

   ALA5077025

   ---

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: 1195.99

Molecular Weight (Monoisotopic): 1195.3284

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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