ID: ALA2272510

Max Phase: Preclinical

Molecular Formula: C17H16I2N2

Molecular Weight: 502.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(cc1I)N1Cc3cc(C)c(I)cc3N(C2)C1

Standard InChI:  InChI=1S/C17H16I2N2/c1-10-3-12-7-20-9-21(16(12)5-14(10)18)8-13-4-11(2)15(19)6-17(13)20/h3-6H,7-9H2,1-2H3

Standard InChI Key:  YHEBFLZSIXHVEH-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: 502.14

Molecular Weight (Monoisotopic): 501.9403

AlogP: 4.81

#Rotatable Bonds: 0

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.48

Np Likeness Score: -0.19

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