ID: ALA2136951

Max Phase: Preclinical

Molecular Formula: C16H13F2N3O

Molecular Weight: 301.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F

Standard InChI:  InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2

Standard InChI Key:  JWUCHKBSVLQQCO-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 301.30

Molecular Weight (Monoisotopic): 301.1027

AlogP: 2.49

#Rotatable Bonds: 4

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.55

CX Basic pKa: 1.99

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

2. Cohen R, Omari N, Porat A, Edelstein M..  (2012)  Management of Macrophomina wilt in melons using grafting or fungicide soil application: Pathological, horticultural and economical aspects,  35  [10.1016/j.cropro.2011.12.015]

3. Eckert MR, Rossall S, Selley A, Fitt BD..  (2010)  Effects of fungicides on in vitro spore germination and mycelial growth of the phytopathogens Leptosphaeria maculans and L. biglobosa (phoma stem canker of oilseed rape).,  66  (4): [PMID:20013877] [10.1002/ps.1890]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays