ID: ALA2270223

Max Phase: Preclinical

Molecular Formula: C12H11F2N5O2

Molecular Weight: 295.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(NCc2ccc([N+](=O)[O-])cc2)nc(C(F)F)n1

Standard InChI:  InChI=1S/C12H11F2N5O2/c1-7-16-11(10(13)14)18-12(17-7)15-6-8-2-4-9(5-3-8)19(20)21/h2-5,10H,6H2,1H3,(H,15,16,17,18)

Standard InChI Key:  BLJIXGGOWNJNRN-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: 295.25

Molecular Weight (Monoisotopic): 295.0881

AlogP: 2.64

#Rotatable Bonds: 5

Polar Surface Area: 93.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 2.63

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.89

References

1. INOUE H, OHKI S, KOTAKA E, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, BOGER P, WAKABAYASHI K.  (2000)  Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(Fluorinated methyl-4-benzylamino-6-methyl)-1, 3, 5-triazines,  25  (2): [10.1584/jpestics.25.101]

Source

Source(1):

• Scientific Literature