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

ID: ALA4875792

Chembl Id: CHEMBL4875792

PubChem CID: 164626169

Max Phase: Preclinical

Molecular Formula: C18H24N4O4S2

Molecular Weight: 424.55

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC)c1c(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c(=S)c1=S

Standard InChI:  InChI=1S/C18H24N4O4S2/c1-4-21(5-2)14-13(15(27)16(14)28)19-7-11-10(23)6-12(26-11)22-8-9(3)17(24)20-18(22)25/h8,10-12,19,23H,4-7H2,1-3H3,(H,20,24,25)/t10-,11+,12+/m0/s1

Standard InChI Key:  BGGHJOZGFBDAKO-QJPTWQEYSA-N

Alternative Forms

  1. Parent:

    ALA4875792

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Associated Targets(Human)

DCLRE1A Tbio DNA cross-link repair 1A protein (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 424.55Molecular Weight (Monoisotopic): 424.1239AlogP: 1.79#Rotatable Bonds: 7
Polar Surface Area: 99.59Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.96CX Basic pKa: CX LogP: 1.63CX LogD: 1.63
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.58Np Likeness Score: 0.03

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