1-((2R,4S,5R)-5-((2-ethoxy-3,4-dioxocyclobut-1-enylamino)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4871521

Chembl Id: CHEMBL4871521

PubChem CID: 140023898

Max Phase: Preclinical

Molecular Formula: C16H19N3O7

Molecular Weight: 365.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1c(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c(=O)c1=O

Standard InChI:  InChI=1S/C16H19N3O7/c1-3-25-14-11(12(21)13(14)22)17-5-9-8(20)4-10(26-9)19-6-7(2)15(23)18-16(19)24/h6,8-10,17,20H,3-5H2,1-2H3,(H,18,23,24)/t8-,9+,10+/m0/s1

Standard InChI Key:  YVPZEFYACWRCKA-IVZWLZJFSA-N

Alternative Forms

1. Parent:

   

   ALA4871521

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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: 365.34

Molecular Weight (Monoisotopic): 365.1223

AlogP: -1.40

#Rotatable Bonds: 6

Polar Surface Area: 139.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: -0.57

CX LogD: -0.57

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: 0.30

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