ID: ALA4751247

Max Phase: Preclinical

Molecular Formula: C17H17FN3Na2O10P

Molecular Weight: 475.32

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

Standard InChI:  InChI=1S/C17H19FN3O10P.2Na/c18-9-3-1-2-8(6-9)15(32(27,28)29)31-17(26)19-7-10-12(23)13(24)14(30-10)21-5-4-11(22)20-16(21)25;;/h1-6,10,12-15,23-24H,7H2,(H,19,26)(H,20,22,25)(H2,27,28,29);;/q;2*+1/p-2/t10-,12-,13-,14-,15?;;/m1../s1

Standard InChI Key:  AUMIVVULSYRBGX-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: 475.32

Molecular Weight (Monoisotopic): 475.0792

AlogP: -1.10

#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: -1.02

CX LogD: -3.48

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: 0.13

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