ID: ALA4762978

Max Phase: Preclinical

Molecular Formula: C18H20N3Na2O11P

Molecular Weight: 487.36

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-])cc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C18H22N3O11P.2Na/c1-30-10-4-2-9(3-5-10)16(33(27,28)29)32-18(26)19-8-11-13(23)14(24)15(31-11)21-7-6-12(22)20-17(21)25;;/h2-7,11,13-16,23-24H,8H2,1H3,(H,19,26)(H,20,22,25)(H2,27,28,29);;/q;2*+1/p-2/t11-,13-,14-,15-,16?;;/m1../s1

Standard InChI Key:  NHMKPQFWQATFLP-CMPAAUDZSA-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: 487.36

Molecular Weight (Monoisotopic): 487.0992

AlogP: -1.23

#Rotatable Bonds: 7

Polar Surface Area: 209.64

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: -1.36

CX LogD: -3.82

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: 0.48

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