ID: ALA4438473

Max Phase: Preclinical

Molecular Formula: C14H13N5O3

Molecular Weight: 299.29

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1cnc(Nc2ccc3[nH]ncc3c2)nc1O

Standard InChI:  InChI=1S/C14H13N5O3/c1-2-22-13(21)10-7-15-14(18-12(10)20)17-9-3-4-11-8(5-9)6-16-19-11/h3-7H,2H2,1H3,(H,16,19)(H2,15,17,18,20)

Standard InChI Key:  JKDQYNGCMVIECS-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: 299.29

Molecular Weight (Monoisotopic): 299.1018

AlogP: 1.98

#Rotatable Bonds: 4

Polar Surface Area: 113.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 2.08

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -1.77

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