Sodium 2-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-ylamino)-3,4-dioxocyclobut-1-enolate

ID: ALA4849126

Chembl Id: CHEMBL4849126

PubChem CID: 23672431

Max Phase: Preclinical

Molecular Formula: C14H14N3NaO7

Molecular Weight: 337.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](Nc3c([O-])c(=O)c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O.[Na+]

Standard InChI:  InChI=1S/C14H15N3O7.Na/c1-5-3-17(14(23)16-13(5)22)8-2-6(7(4-18)24-8)15-9-10(19)12(21)11(9)20;/h3,6-8,15,18-19H,2,4H2,1H3,(H,16,22,23);/q;+1/p-1/t6-,7+,8+;/m0./s1

Standard InChI Key:  JTYRIFWWZXAUKC-HNPMAXIBSA-M

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

Calculated Properties

Molecular Weight: 337.29

Molecular Weight (Monoisotopic): 337.0910

AlogP: -2.09

#Rotatable Bonds: 4

Polar Surface Area: 150.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.65

CX Basic pKa: ┄

CX LogP: -1.04

CX LogD: -1.24

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: 0.51

References

1. Berney M, Doherty W, Jauslin WT, T Manoj M, Dürr EM, McGouran JF..  (2021)  Synthesis and evaluation of squaramide and thiosquaramide inhibitors of the DNA repair enzyme SNM1A.,  46  [PMID:34482229] [10.1016/j.bmc.2021.116369]

Source

Source(1):

• Scientific Literature