2-((6-chloropyridin-3-yl)methylamino)-4-hydroxypyrimidine-5-carboxylic acid

ID: ALA4547371

Chembl Id: CHEMBL4547371

PubChem CID: 155553506

Max Phase: Preclinical

Molecular Formula: C11H9ClN4O3

Molecular Weight: 280.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cnc(NCc2ccc(Cl)nc2)nc1O

Standard InChI:  InChI=1S/C11H9ClN4O3/c12-8-2-1-6(3-13-8)4-14-11-15-5-7(10(18)19)9(17)16-11/h1-3,5H,4H2,(H,18,19)(H2,14,15,16,17)

Standard InChI Key:  LCWPXGARDNESDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4547371

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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: 280.67

Molecular Weight (Monoisotopic): 280.0363

AlogP: 1.54

#Rotatable Bonds: 4

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: 1.61

CX LogP: 2.13

CX LogD: -1.19

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.49

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