ID: ALA4464376

Max Phase: Preclinical

Molecular Formula: C12H9N5O3

Molecular Weight: 271.24

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cnc(Nc2ccc3cn[nH]c3c2)nc1O

Standard InChI:  InChI=1S/C12H9N5O3/c18-10-8(11(19)20)5-13-12(16-10)15-7-2-1-6-4-14-17-9(6)3-7/h1-5H,(H,14,17)(H,19,20)(H2,13,15,16,18)

Standard InChI Key:  FQTJUVUGXNRXOK-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: 271.24

Molecular Weight (Monoisotopic): 271.0705

AlogP: 1.50

#Rotatable Bonds: 3

Polar Surface Area: 124.02

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.65

CX Basic pKa: 1.81

CX LogP: 1.97

CX LogD: -1.24

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -1.76

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