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

ID: ALA4877464

Chembl Id: CHEMBL4877464

PubChem CID: 164627743

Max Phase: Preclinical

Molecular Formula: C20H20N4O7

Molecular Weight: 428.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](O)[C@@H](CNc3c(Nc4ccccc4O)c(=O)c3=O)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C20H20N4O7/c1-9-8-24(20(30)23-19(9)29)14-6-12(26)13(31-14)7-21-15-16(18(28)17(15)27)22-10-4-2-3-5-11(10)25/h2-5,8,12-14,21-22,25-26H,6-7H2,1H3,(H,23,29,30)/t12-,13+,14+/m0/s1

Standard InChI Key:  QIXPICDANFCLGC-BFHYXJOUSA-N

Alternative Forms

1. Parent:

   

   ALA4877464

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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: 428.40

Molecular Weight (Monoisotopic): 428.1332

AlogP: -0.35

#Rotatable Bonds: 6

Polar Surface Area: 162.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.26

CX Basic pKa: ┄

CX LogP: 0.09

CX LogD: 0.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.26

Np Likeness Score: 0.22

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