[[4-[[3-[2-[2-[[(1S)-2-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: ALA5088740

Chembl Id: CHEMBL5088740

PubChem CID: 166636031

Max Phase: Preclinical

Molecular Formula: C26H44N9O19P3S

Molecular Weight: 911.67

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(N)=O

Standard InChI:  InChI=1S/C26H44N9O19P3S/c1-26(2,20(40)24(42)30-4-3-15(37)29-5-6-58-9-16(38)34-13(7-36)22(28)41)10-51-57(48,49)54-56(46,47)50-8-14-18(39)19(53-55(43,44)45)25(52-14)35-12-33-17-21(27)31-11-32-23(17)35/h11-14,18-20,25,36,39-40H,3-10H2,1-2H3,(H2,28,41)(H,29,37)(H,30,42)(H,34,38)(H,46,47)(H,48,49)(H2,27,31,32)(H2,43,44,45)/t13-,14+,18+,19+,20?,25+/m0/s1

Standard InChI Key:  CBQRCLUCCSTZED-IUPNPMBJSA-N

Alternative Forms

1. Parent:

   

   ALA5088740

   ---

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: 911.67

Molecular Weight (Monoisotopic): 911.1687

AlogP: -3.90

#Rotatable Bonds: 24

Polar Surface Area: 438.98

Molecular Species: ACID

HBA: 21

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.66

CX Basic pKa: 4.80

CX LogP: -8.86

CX LogD: -14.97

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.04

Np Likeness Score: 0.32

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