ID: ALA4757654

Max Phase: Preclinical

Molecular Formula: C22H26N3Na2O11P

Molecular Weight: 541.45

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(c1ccc(OC2CCCC2)cc1)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C22H28N3O11P.2Na/c26-16-9-10-25(21(29)24-16)19-18(28)17(27)15(35-19)11-23-22(30)36-20(37(31,32)33)12-5-7-14(8-6-12)34-13-3-1-2-4-13;;/h5-10,13,15,17-20,27-28H,1-4,11H2,(H,23,30)(H,24,26,29)(H2,31,32,33);;/q;2*+1/p-2/t15-,17-,18-,19-,20?;;/m1../s1

Standard InChI Key:  FFXCRMRIEZSZAP-DYOZTATGSA-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: 541.45

Molecular Weight (Monoisotopic): 541.1461

AlogP: 0.08

#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: -0.09

CX LogD: -2.54

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 0.53

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