ID: ALA2272565

Max Phase: Preclinical

Molecular Formula: C15H17I2NO2

Molecular Weight: 497.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I

Standard InChI:  InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

Standard InChI Key:  QBEXFUOWUYCXNI-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: 497.11

Molecular Weight (Monoisotopic): 496.9349

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 50.09

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.23

Np Likeness Score: -0.33

References

1. KAI H, TOMIDA M, NAKAI T, HORITA Y, UEYAMA Y, MIZUTANI A.  (2002)  Synthesis and Herbicidal Activity of 1H-2, 3-Benzoxazine Derivatives,  27  (1): [10.1584/jpestics.27.53]

Source

Source(1):

• Scientific Literature