ID: ALA5186358

Max Phase: Preclinical

Molecular Formula: C21H20N5Na2O9PS

Molecular Weight: 551.47

Representations

Canonical SMILES:  O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4csc5ccccc45)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]

Standard InChI:  InChI=1S/C21H22N5O9PS.2Na/c27-16-5-6-25(21(30)22-16)19-18(29)17(28)14(35-19)9-34-8-11-7-26(24-23-11)20(36(31,32)33)13-10-37-15-4-2-1-3-12(13)15;;/h1-7,10,14,17-20,28-29H,8-9H2,(H,22,27,30)(H2,31,32,33);;/q;2*+1/p-2/t14-,17-,18-,19-,20?;;/m1../s1

Standard InChI Key:  IBMWEUCBCFSMIQ-HKGOZWDTSA-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: 551.47

Molecular Weight (Monoisotopic): 551.0876

AlogP: -0.10

#Rotatable Bonds: 8

Polar Surface Area: 202.02

Molecular Species: ACID

HBA: 12

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: -0.58

CX LogD: -2.82

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: -0.11

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