ID: ALA2260270

Max Phase: Preclinical

Molecular Formula: C27H23N3O6

Molecular Weight: 485.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2ncc(=O)n(CC3(c4ccccc4)CC(=C)C(=O)O3)c2=O)(c2ccccc2)OC1=O

Standard InChI:  InChI=1S/C27H23N3O6/c1-18-13-26(35-23(18)32,20-9-5-3-6-10-20)16-29-22(31)15-28-30(25(29)34)17-27(14-19(2)24(33)36-27)21-11-7-4-8-12-21/h3-12,15H,1-2,13-14,16-17H2

Standard InChI Key:  BFFYQYCIUDTSOF-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: 485.50

Molecular Weight (Monoisotopic): 485.1587

AlogP: 2.20

#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: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

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