ID: ALA4751271

Max Phase: Preclinical

Molecular Formula: C23H23N4Na2O10P

Molecular Weight: 548.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccn([C@@H]2O[C@H](CNC(=O)OC(c3cccc(Oc4ccccc4)c3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+]

Standard InChI:  InChI=1S/C23H25N4O10P.2Na/c24-17-9-10-27(22(30)26-17)20-19(29)18(28)16(36-20)12-25-23(31)37-21(38(32,33)34)13-5-4-8-15(11-13)35-14-6-2-1-3-7-14;;/h1-11,16,18-21,28-29H,12H2,(H,25,31)(H2,24,26,30)(H2,32,33,34);;/q;2*+1/p-2/t16-,18-,19-,20-,21?;;/m1../s1

Standard InChI Key:  ZJYNWKLJJCKPAD-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: 548.45

Molecular Weight (Monoisotopic): 548.1308

AlogP: 0.84

#Rotatable Bonds: 8

Polar Surface Area: 215.69

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: 0.22

CX LogD: -2.24

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: 0.31

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