ID: ALA4751022

Max Phase: Preclinical

Molecular Formula: C17H18N3Na2O10P

Molecular Weight: 457.33

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(c1ccccc1)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C17H20N3O10P.2Na/c21-11-6-7-20(16(24)19-11)14-13(23)12(22)10(29-14)8-18-17(25)30-15(31(26,27)28)9-4-2-1-3-5-9;;/h1-7,10,12-15,22-23H,8H2,(H,18,25)(H,19,21,24)(H2,26,27,28);;/q;2*+1/p-2/t10-,12-,13-,14-,15?;;/m1../s1

Standard InChI Key:  RIVZJSCLVNHPNM-RGFOLBRPSA-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: 457.33

Molecular Weight (Monoisotopic): 457.0886

AlogP: -1.24

#Rotatable Bonds: 6

Polar Surface Area: 200.41

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: -1.17

CX LogD: -3.62

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: 0.51

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