ID: ALA4755740

Max Phase: Preclinical

Molecular Formula: C19H18N3Na2O10PS

Molecular Weight: 513.42

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(c1cc2ccccc2s1)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C19H20N3O10PS.2Na/c23-13-5-6-22(18(26)21-13)16-15(25)14(24)10(31-16)8-20-19(27)32-17(33(28,29)30)12-7-9-3-1-2-4-11(9)34-12;;/h1-7,10,14-17,24-25H,8H2,(H,20,27)(H,21,23,26)(H2,28,29,30);;/q;2*+1/p-2/t10-,14-,15-,16-,17?;;/m1../s1

Standard InChI Key:  HYQQPPRRPAPTTQ-IRGVIARPSA-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: 513.42

Molecular Weight (Monoisotopic): 513.0607

AlogP: -0.03

#Rotatable Bonds: 6

Polar Surface Area: 200.41

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.19

CX Basic pKa:

CX LogP: -0.13

CX LogD: -2.59

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 0.19

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