ID: ALA2261384

Max Phase: Preclinical

Molecular Formula: C26H26N2O4

Molecular Weight: 430.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(CCOc2ccc(C3=NOC(Cc4ccc5c(c4)OCO5)C3)cc2)nc1

Standard InChI:  InChI=1S/C26H26N2O4/c1-2-18-3-7-21(27-16-18)11-12-29-22-8-5-20(6-9-22)24-15-23(32-28-24)13-19-4-10-25-26(14-19)31-17-30-25/h3-10,14,16,23H,2,11-13,15,17H2,1H3

Standard InChI Key:  BQWFTRZYCQLVQW-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: 430.50

Molecular Weight (Monoisotopic): 430.1893

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 62.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.64

CX LogP: 5.18

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -0.56

References

1. Gaonkar S, Rai KL, Prabhuswamy B.  (2006)  Synthesis of novel 3-[5-ethyl-2-(2-phenoxy-ethyl)-pyridin]-5-substituted isoxazoline libraries via 1,3-dipolar cycloaddition and evaluation of antimicrobial activities,  15  (7): [10.1007/s00044-006-0015-z]

Source

Source(1):

• Scientific Literature