ID: ALA2260272

Max Phase: Preclinical

Molecular Formula: C39H31N3O6

Molecular Weight: 637.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2ncc(=O)n(CC3(c4ccc(-c5ccccc5)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O

Standard InChI:  InChI=1S/C39H31N3O6/c1-26-21-38(47-35(26)44,32-17-13-30(14-18-32)28-9-5-3-6-10-28)24-41-34(43)23-40-42(37(41)46)25-39(22-27(2)36(45)48-39)33-19-15-31(16-20-33)29-11-7-4-8-12-29/h3-20,23H,1-2,21-22,24-25H2

Standard InChI Key:  HDPVQWVKODQOIF-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: 637.69

Molecular Weight (Monoisotopic): 637.2213

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 109.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.65

CX LogD: 7.65

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -0.14

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