ID: ALA4577662

Max Phase: Preclinical

Molecular Formula: C13H13ClN4O3

Molecular Weight: 308.73

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C13H13ClN4O3/c1-2-21-12(20)9-7-17-13(18-11(9)19)16-6-8-3-4-10(14)15-5-8/h3-5,7H,2,6H2,1H3,(H2,16,17,18,19)

Standard InChI Key:  HQUREXYPSYIAIH-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: 308.73

Molecular Weight (Monoisotopic): 308.0676

AlogP: 2.02

#Rotatable Bonds: 5

Polar Surface Area: 97.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.53

CX Basic pKa: 1.79

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -1.57

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