ID: ALA4552197

Max Phase: Preclinical

Molecular Formula: C14H14ClN3O3

Molecular Weight: 307.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1cnc(NCc2ccccc2Cl)nc1O

Standard InChI:  InChI=1S/C14H14ClN3O3/c1-2-21-13(20)10-8-17-14(18-12(10)19)16-7-9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H2,16,17,18,19)

Standard InChI Key:  KMFRKDADVDLIIB-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: 307.74

Molecular Weight (Monoisotopic): 307.0724

AlogP: 2.62

#Rotatable Bonds: 5

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: 12.53

CX Basic pKa: 1.74

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.68

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