ID: ALA5177836

Max Phase: Preclinical

Molecular Formula: C20H19F3N5Na2O9P

Molecular Weight: 563.38

Representations

Canonical SMILES:  O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4cccc(C(F)(F)F)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]

Standard InChI:  InChI=1S/C20H21F3N5O9P.2Na/c21-20(22,23)11-3-1-2-10(6-11)18(38(33,34)35)28-7-12(25-26-28)8-36-9-13-15(30)16(31)17(37-13)27-5-4-14(29)24-19(27)32;;/h1-7,13,15-18,30-31H,8-9H2,(H,24,29,32)(H2,33,34,35);;/q;2*+1/p-2/t13-,15-,16-,17-,18?;;/m1../s1

Standard InChI Key:  GPEKIKGQFQBSFA-SADSOMEESA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 563.38

Molecular Weight (Monoisotopic): 563.1029

AlogP: -0.29

#Rotatable Bonds: 8

Polar Surface Area: 202.02

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.33

CX Basic pKa:

CX LogP: -0.56

CX LogD: -2.80

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -0.15

References

1. Dobie C, Montgomery AP, Szabo R, Yu H, Skropeta D..  (2021)  Synthesis and biological evaluation of selective phosphonate-bearing 1,2,3-triazole-linked sialyltransferase inhibitors.,  12  (10.0): [PMID:34778769] [10.1039/D1MD00079A]

2. Dobie C, Montgomery AP, Szabo R, Yu H, Skropeta D..  (2021)  Synthesis and biological evaluation of selective phosphonate-bearing 1,2,3-triazole-linked sialyltransferase inhibitors.,  12  (10.0): [PMID:34778769] [10.1039/D1MD00079A]

Source

Source(1):

• Scientific Literature