1-((2R,4S,5S)-4-(2-(hydroxy(methyl)amino)-3,4-dioxocyclobut-1-enylamino)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4850422

Chembl Id: CHEMBL4850422

PubChem CID: 164610017

Max Phase: Preclinical

Molecular Formula: C15H18N4O7

Molecular Weight: 366.33

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H18N4O7/c1-6-4-19(15(24)17-14(6)23)9-3-7(8(5-20)26-9)16-10-11(18(2)25)13(22)12(10)21/h4,7-9,16,20,25H,3,5H2,1-2H3,(H,17,23,24)/t7-,8+,9+/m0/s1

Standard InChI Key:  CATISAMDEUGNJW-DJLDLDEBSA-N

Alternative Forms

1. Parent:

   

   ALA4850422

   ---

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: 366.33

Molecular Weight (Monoisotopic): 366.1175

AlogP: -1.97

#Rotatable Bonds: 5

Polar Surface Area: 153.96

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: -1.63

CX LogD: -1.63

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: 0.34

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