ID: ALA2272523

Max Phase: Preclinical

Molecular Formula: C21H22N2O4

Molecular Weight: 366.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc2c(c1)CN1CN2Cc2cc(C(=O)OCC)ccc21

Standard InChI:  InChI=1S/C21H22N2O4/c1-3-26-20(24)14-5-7-18-16(9-14)11-22-13-23(18)12-17-10-15(6-8-19(17)22)21(25)27-4-2/h5-10H,3-4,11-13H2,1-2H3

Standard InChI Key:  IMGULCKINNGNIT-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: 366.42

Molecular Weight (Monoisotopic): 366.1580

AlogP: 3.34

#Rotatable Bonds: 4

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: 4.32

CX LogD: 4.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -0.26

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