ID: ALA2272519

Max Phase: Preclinical

Molecular Formula: C17H18N2O2

Molecular Weight: 282.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)CN1CN2Cc2cc(OC)ccc21

Standard InChI:  InChI=1S/C17H18N2O2/c1-20-14-3-5-16-12(7-14)9-18-11-19(16)10-13-8-15(21-2)4-6-17(13)18/h3-8H,9-11H2,1-2H3

Standard InChI Key:  QXDRCMIAKQJVLR-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: 282.34

Molecular Weight (Monoisotopic): 282.1368

AlogP: 3.00

#Rotatable Bonds: 2

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -0.13

References

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

2. Manda BR, Alla M, Ganji RJ, Addlagatta A..  (2014)  Discovery of Tröger's base analogues as selective inhibitors against human breast cancer cell line: design, synthesis and cytotoxic evaluation.,  86  [PMID:25140752] [10.1016/j.ejmech.2014.08.044]

Source

Source(1):

• Scientific Literature