ID: ALA4552422

Max Phase: Preclinical

Molecular Formula: C13H12ClN3O3

Molecular Weight: 293.71

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cnc(NCCc2ccc(Cl)cc2)nc1O

Standard InChI:  InChI=1S/C13H12ClN3O3/c14-9-3-1-8(2-4-9)5-6-15-13-16-7-10(12(19)20)11(18)17-13/h1-4,7H,5-6H2,(H,19,20)(H2,15,16,17,18)

Standard InChI Key:  IFNZTRUGGGYXBJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 293.71

Molecular Weight (Monoisotopic): 293.0567

AlogP: 2.19

#Rotatable Bonds: 5

Polar Surface Area: 95.34

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.88

CX Basic pKa: 1.55

CX LogP: 3.42

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.23

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