ID: ALA5180951

Max Phase: Preclinical

Molecular Formula: C25H24N5Na2O10P

Molecular Weight: 587.48

Representations

Canonical SMILES:  O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4cccc(Oc5ccccc5)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]

Standard InChI:  InChI=1S/C25H26N5O10P.2Na/c31-20-9-10-29(25(34)26-20)23-22(33)21(32)19(40-23)14-38-13-16-12-30(28-27-16)24(41(35,36)37)15-5-4-8-18(11-15)39-17-6-2-1-3-7-17;;/h1-12,19,21-24,32-33H,13-14H2,(H,26,31,34)(H2,35,36,37);;/q;2*+1/p-2/t19-,21-,22-,23-,24?;;/m1../s1

Standard InChI Key:  HRTCELJMLQIFHV-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: 587.48

Molecular Weight (Monoisotopic): 587.1417

AlogP: 0.48

#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: 0.01

CX LogD: -2.22

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: 0.02

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