ID: ALA5176503

Max Phase: Preclinical

Molecular Formula: C24H28N5Na2O10P

Molecular Weight: 579.50

Representations

Canonical SMILES:  O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4cccc(OC5CCCC5)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]

Standard InChI:  InChI=1S/C24H30N5O10P.2Na/c30-19-8-9-28(24(33)25-19)22-21(32)20(31)18(39-22)13-37-12-15-11-29(27-26-15)23(40(34,35)36)14-4-3-7-17(10-14)38-16-5-1-2-6-16;;/h3-4,7-11,16,18,20-23,31-32H,1-2,5-6,12-13H2,(H,25,30,33)(H2,34,35,36);;/q;2*+1/p-2/t18-,20-,21-,22-,23?;;/m1../s1

Standard InChI Key:  GYIYTWNVOUBDEZ-CYLGQCRDSA-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: 579.50

Molecular Weight (Monoisotopic): 579.1730

AlogP: 0.01

#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:

CX LogP: -0.36

CX LogD: -2.59

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: 0.17

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