ID: ALA4761148

Max Phase: Preclinical

Molecular Formula: C23H28N3Na2O12P

Molecular Weight: 571.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(OC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])cc1OC1CCCC1.[Na+].[Na+]

Standard InChI:  InChI=1S/C23H30N3O12P.2Na/c1-35-14-7-6-12(10-15(14)36-13-4-2-3-5-13)21(39(32,33)34)38-23(31)24-11-16-18(28)19(29)20(37-16)26-9-8-17(27)25-22(26)30;;/h6-10,13,16,18-21,28-29H,2-5,11H2,1H3,(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:  JIFWKRRWWKFRHP-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: 571.48

Molecular Weight (Monoisotopic): 571.1567

AlogP: 0.09

#Rotatable Bonds: 9

Polar Surface Area: 218.87

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: -0.28

CX LogD: -2.74

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: 0.54

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