5-hydroxy-N-(2-morpholinoethyl)-6-oxo-2-(thiophen-2-yl)-1,6-dihydropyrimidine-4-carboxamide

ID: ALA3617285

Chembl Id: CHEMBL3617285

PubChem CID: 136094885

Max Phase: Preclinical

Molecular Formula: C15H18N4O4S

Molecular Weight: 350.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCOCC1)c1nc(-c2cccs2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C15H18N4O4S/c20-12-11(14(21)16-3-4-19-5-7-23-8-6-19)17-13(18-15(12)22)10-2-1-9-24-10/h1-2,9,20H,3-8H2,(H,16,21)(H,17,18,22)

Standard InChI Key:  GLTQZHKFZSMSLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617285

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.40

Molecular Weight (Monoisotopic): 350.1049

AlogP: 0.27

#Rotatable Bonds: 5

Polar Surface Area: 107.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.17

CX Basic pKa: 6.06

CX LogP: -0.42

CX LogD: -0.61

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.86

References

1. Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B..  (2015)  N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF.,  25  (19): [PMID:26321360] [10.1016/j.bmcl.2015.08.024]

Source

Source(1):

• Scientific Literature