ID: ALA5175639

Max Phase: Preclinical

Molecular Formula: C21H20F4N5Na2O10P

Molecular Weight: 611.40

Representations

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

Standard InChI:  InChI=1S/C21H22F4N5O10P.2Na/c22-19(23)21(24,25)40-12-3-1-2-10(6-12)18(41(35,36)37)30-7-11(27-28-30)8-38-9-13-15(32)16(33)17(39-13)29-5-4-14(31)26-20(29)34;;/h1-7,13,15-19,32-33H,8-9H2,(H,26,31,34)(H2,35,36,37);;/q;2*+1/p-2/t13-,15-,16-,17-,18?;;/m1../s1

Standard InChI Key:  UZIXZDUINLFVTF-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: 611.40

Molecular Weight (Monoisotopic): 611.1040

AlogP: -0.07

#Rotatable Bonds: 11

Polar Surface Area: 211.25

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.33

CX Basic pKa:

CX LogP: -0.47

CX LogD: -2.70

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.14

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