4-hydroxy-2-((2-(pyridin-2-yl)ethyl)amino)pyrimidine-5-carboxylic acid

ID: ALA4518397

Chembl Id: CHEMBL4518397

PubChem CID: 155541283

Max Phase: Preclinical

Molecular Formula: C12H12N4O3

Molecular Weight: 260.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cnc(NCCc2ccccn2)nc1O

Standard InChI:  InChI=1S/C12H12N4O3/c17-10-9(11(18)19)7-15-12(16-10)14-6-4-8-3-1-2-5-13-8/h1-3,5,7H,4,6H2,(H,18,19)(H2,14,15,16,17)

Standard InChI Key:  SEFHNLAGWAJLLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4518397

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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: 260.25

Molecular Weight (Monoisotopic): 260.0909

AlogP: 0.93

#Rotatable Bonds: 5

Polar Surface Area: 108.23

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: 5.43

CX LogP: 0.05

CX LogD: -1.54

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.64

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