ID: ALA2260273

Max Phase: Preclinical

Molecular Formula: C28H25N3O6

Molecular Weight: 499.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2nc(C)c(=O)n(CC3(c4ccccc4)CC(=C)C(=O)O3)c2=O)(c2ccccc2)OC1=O

Standard InChI:  InChI=1S/C28H25N3O6/c1-18-14-27(36-24(18)33,21-10-6-4-7-11-21)16-30-23(32)20(3)29-31(26(30)35)17-28(15-19(2)25(34)37-28)22-12-8-5-9-13-22/h4-13H,1-2,14-17H2,3H3

Standard InChI Key:  CJIVOWQMVXCCHX-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: 499.52

Molecular Weight (Monoisotopic): 499.1743

AlogP: 2.51

#Rotatable Bonds: 6

Polar Surface Area: 109.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -0.13

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