4-hydroxy-2-((tetrahydrofuran-2-yl)methylamino)pyrimidine-5-carboxylic acid

ID: ALA4529793

Chembl Id: CHEMBL4529793

PubChem CID: 72192664

Max Phase: Preclinical

Molecular Formula: C10H13N3O4

Molecular Weight: 239.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cnc(NCC2CCCO2)nc1O

Standard InChI:  InChI=1S/C10H13N3O4/c14-8-7(9(15)16)5-12-10(13-8)11-4-6-2-1-3-17-6/h5-6H,1-4H2,(H,15,16)(H2,11,12,13,14)

Standard InChI Key:  JMUDWCOICSMOQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4529793

   6-oxo-2-(oxolan-2-ylmethylamino)-1H-pyrimidine-5-carboxylic acid

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: 239.23

Molecular Weight (Monoisotopic): 239.0906

AlogP: 0.47

#Rotatable Bonds: 4

Polar Surface Area: 104.57

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: 1.54

CX LogP: 1.22

CX LogD: -2.10

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: -0.92

References

1. Watkins SM, Ghose D, Blain JM, Grote DL, Luan CH, Clare M, Meganathan R, Horn JR, Hagen TJ..  (2019)  Antibacterial activity of 2-amino-4-hydroxypyrimidine-5-carboxylates and binding to Burkholderia pseudomallei 2-C-methyl-d-erythritol-2,4-cyclodiphosphate synthase.,  29  (20): [PMID:31521478] [10.1016/j.bmcl.2019.126660]

Source

Source(1):

• Scientific Literature