ID: ALA2260269

Max Phase: Preclinical

Molecular Formula: C22H19N3O4

Molecular Weight: 389.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2nc(C)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O

Standard InChI:  InChI=1S/C22H19N3O4/c1-14-12-22(29-20(14)27,13-25-21(28)23-19(26)15(2)24-25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,1,12-13H2,2H3,(H,23,26,28)

Standard InChI Key:  ACFZVZBBXLGRFP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 389.41

Molecular Weight (Monoisotopic): 389.1376

AlogP: 2.31

#Rotatable Bonds: 4

Polar Surface Area: 94.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.80

CX Basic pKa:

CX LogP: 3.38

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.21

References

1. Huang P, Lee K.  (2011)  Synthesis and antibacterial evaluation of 6-azapyrimidines with -methylene--(4-substituted phenyl)--butyrolactone pharmacophores,  20  (7): [10.1007/s00044-010-9438-7]

Source

Source(1):

• Scientific Literature