ID: ALA5185498

Max Phase: Preclinical

Molecular Formula: C25H23FN5Na2O10P

Molecular Weight: 605.47

Representations

Canonical SMILES:  O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4ccc(F)c(Oc5ccccc5)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]

Standard InChI:  InChI=1S/C25H25FN5O10P.2Na/c26-17-7-6-14(10-18(17)40-16-4-2-1-3-5-16)24(42(36,37)38)31-11-15(28-29-31)12-39-13-19-21(33)22(34)23(41-19)30-9-8-20(32)27-25(30)35;;/h1-11,19,21-24,33-34H,12-13H2,(H,27,32,35)(H2,36,37,38);;/q;2*+1/p-2/t19-,21-,22-,23-,24?;;/m1../s1

Standard InChI Key:  BUYWAJJBZATCPR-TWFWRPKGSA-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: 605.47

Molecular Weight (Monoisotopic): 605.1323

AlogP: 0.62

#Rotatable Bonds: 10

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: 1.35

CX LogP: 0.16

CX LogD: -2.07

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -0.14

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