ID: ALA4453538

Max Phase: Preclinical

Molecular Formula: C15H16ClN3O3

Molecular Weight: 321.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1cnc(NCCc2ccccc2Cl)nc1O

Standard InChI:  InChI=1S/C15H16ClN3O3/c1-2-22-14(21)11-9-18-15(19-13(11)20)17-8-7-10-5-3-4-6-12(10)16/h3-6,9H,2,7-8H2,1H3,(H2,17,18,19,20)

Standard InChI Key:  GIXNCFZMUREYSD-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: 321.76

Molecular Weight (Monoisotopic): 321.0880

AlogP: 2.67

#Rotatable Bonds: 6

Polar Surface Area: 84.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 1.78

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.58

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