ID: ALA2260275

Max Phase: Preclinical

Molecular Formula: C40H33N3O6

Molecular Weight: 651.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2nc(C)c(=O)n(CC3(c4ccc(-c5ccccc5)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O

Standard InChI:  InChI=1S/C40H33N3O6/c1-26-22-39(48-36(26)45,33-18-14-31(15-19-33)29-10-6-4-7-11-29)24-42-35(44)28(3)41-43(38(42)47)25-40(23-27(2)37(46)49-40)34-20-16-32(17-21-34)30-12-8-5-9-13-30/h4-21H,1-2,22-25H2,3H3

Standard InChI Key:  HBRVZXNJEKSVGW-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: 651.72

Molecular Weight (Monoisotopic): 651.2369

AlogP: 5.84

#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: 7.62

CX LogD: 7.62

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.15

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