ID: ALA4751280

Max Phase: Preclinical

Molecular Formula: C23H21FN3Na2O11P

Molecular Weight: 567.42

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(c1ccc(F)c(Oc2ccccc2)c1)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C23H23FN3O11P.2Na/c24-14-7-6-12(10-15(14)36-13-4-2-1-3-5-13)21(39(33,34)35)38-23(32)25-11-16-18(29)19(30)20(37-16)27-9-8-17(28)26-22(27)31;;/h1-10,16,18-21,29-30H,11H2,(H,25,32)(H,26,28,31)(H2,33,34,35);;/q;2*+1/p-2/t16-,18-,19-,20-,21?;;/m1../s1

Standard InChI Key:  VURGBNDHJITJQM-LKXGOETPSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 567.42

Molecular Weight (Monoisotopic): 567.1054

AlogP: 0.69

#Rotatable Bonds: 8

Polar Surface Area: 209.64

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: 0.44

CX LogD: -2.02

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: 0.06

References

1. Montgomery AP,Dobie C,Szabo R,Hallam L,Ranson M,Yu H,Skropeta D.  (2020)  Design, synthesis and evaluation of carbamate-linked uridyl-based inhibitors of human ST6Gal I.,  28  (14): [PMID:32616185] [10.1016/j.bmc.2020.115561]

2. Montgomery AP,Dobie C,Szabo R,Hallam L,Ranson M,Yu H,Skropeta D.  (2020)  Design, synthesis and evaluation of carbamate-linked uridyl-based inhibitors of human ST6Gal I.,  28  (14): [PMID:32616185] [10.1016/j.bmc.2020.115561]

Source

Source(1):

• Scientific Literature