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

ID: ALA4847852

Chembl Id: CHEMBL4847852

PubChem CID: 164611573

Max Phase: Preclinical

Molecular Formula: C14H16N4O8

Molecular Weight: 368.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(O)c1c(N[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(=O)c1=O

Standard InChI:  InChI=1S/C14H16N4O8/c1-17(25)9-8(10(21)12(9)23)16-7-5(4-19)26-13(11(7)22)18-3-2-6(20)15-14(18)24/h2-3,5,7,11,13,16,19,22,25H,4H2,1H3,(H,15,20,24)/t5-,7-,11-,13-/m1/s1

Standard InChI Key:  DAFQJQGYLXBQHZ-CNFBAGBTSA-N

Alternative Forms

1. Parent:

   

   ALA4847852

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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: 368.30

Molecular Weight (Monoisotopic): 368.0968

AlogP: -3.31

#Rotatable Bonds: 5

Polar Surface Area: 174.19

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.70

CX Basic pKa: ┄

CX LogP: -2.92

CX LogD: -2.93

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.27

Np Likeness Score: 0.73

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