ID: ALA2272524

Max Phase: Preclinical

Molecular Formula: C23H26N2O4

Molecular Weight: 394.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOC(=O)c1ccc2c(c1)CN1CN2Cc2cc(C(=O)OCCC)ccc21

Standard InChI:  InChI=1S/C23H26N2O4/c1-3-9-28-22(26)16-5-7-20-18(11-16)13-24-15-25(20)14-19-12-17(6-8-21(19)24)23(27)29-10-4-2/h5-8,11-12H,3-4,9-10,13-15H2,1-2H3

Standard InChI Key:  JYLOQKHKTNWMEX-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: 394.47

Molecular Weight (Monoisotopic): 394.1893

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 59.08

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:

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -0.24

References

1. Thirunarayanan G.  (2012)  Antimicrobial and insect antifeedant activities of some Trogers bases,  [10.1016/j.arabjc.2012.10.025]

Source

Source(1):

• Scientific Literature