ID: ALA4564391

Max Phase: Preclinical

Molecular Formula: C18H22N4O3

Molecular Weight: 342.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1cnc(Nc2ccc(N3CCCCC3)cc2)nc1O

Standard InChI:  InChI=1S/C18H22N4O3/c1-2-25-17(24)15-12-19-18(21-16(15)23)20-13-6-8-14(9-7-13)22-10-4-3-5-11-22/h6-9,12H,2-5,10-11H2,1H3,(H2,19,20,21,23)

Standard InChI Key:  KDDHGBGCRSAHBM-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: 342.40

Molecular Weight (Monoisotopic): 342.1692

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 87.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa: 6.39

CX LogP: 4.43

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -1.52

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