ID: ALA4788959

Max Phase: Preclinical

Molecular Formula: C23H22N3Na2O11P

Molecular Weight: 549.43

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(c1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C23H24N3O11P.2Na/c27-17-9-10-26(22(30)25-17)20-19(29)18(28)16(36-20)12-24-23(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,24,31)(H,25,27,30)(H2,32,33,34);;/q;2*+1/p-2/t16-,18-,19-,20-,21?;;/m1../s1

Standard InChI Key:  JEWFVOZTCVPKGR-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: 549.43

Molecular Weight (Monoisotopic): 549.1148

AlogP: 0.55

#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: 0.29

CX LogD: -2.17

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: 0.24

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