ID: ALA521027

Max Phase: Preclinical

Molecular Formula: C14H15N3

Molecular Weight: 225.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C2CC2)nc(Nc2ccccc2)n1

Standard InChI:  InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

Standard InChI Key:  HAORKNGNJCEJBX-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: 225.29

Molecular Weight (Monoisotopic): 225.1266

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.63

CX Basic pKa: 3.10

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -1.38

References

1. Meyer V, Damveld RA, Arentshorst M, Stahl U, van den Hondel CA, Ram AF..  (2007)  Survival in the presence of antifungals: genome-wide expression profiling of Aspergillus niger in response to sublethal concentrations of caspofungin and fenpropimorph.,  282  (45): [PMID:17804411] [10.1074/jbc.m705856200]

2. PubChem BioAssay data set, 

3. Wedge DE, Klun JA, Tabanca N, Demirci B, Ozek T, Baser KH, Liu Z, Zhang S, Cantrell CL, Zhang J..  (2009)  Bioactivity-guided fractionation and GC/MS fingerprinting of Angelica sinensis and Angelica archangelica root components for antifungal and mosquito deterrent activity.,  57  (2): [PMID:19113871] [10.1021/jf802820d]

4. Tabanca N, Demirci B, Crockett SL, Başer KH, Wedge DE..  (2007)  Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils.,  55  (21): [PMID:17894463] [10.1021/jf071379c]

5. Tabanca N, Demirci B, Baser KH, Aytac Z, Ekici M, Khan SI, Jacob MR, Wedge DE..  (2006)  Chemical composition and antifungal activity of Salvia macrochlamys and Salvia recognita essential oils.,  54  (18): [PMID:16939314] [10.1021/jf0608773]

6. Berbegal M, Armengol J, García-Jiménez J..  (2011)  Evaluation of fungicides to control circular leaf spot of persimmon caused by Mycosphaerella nawae,  30  (11): [10.1016/j.cropro.2011.05.017]

7. Veloukas T, Karaoglanidis GS..  (2012)  Biological activity of the succinate dehydrogenase inhibitor fluopyram against Botrytis cinerea and fungal baseline sensitivity.,  68  (6): [PMID:22262495] [10.1002/ps.3241]

8. Leroux P, Gredt M, Remuson F, Micoud A, Walker AS..  (2013)  Fungicide resistance status in French populations of the wheat eyespot fungi Oculimacula acuformis and Oculimacula yallundae.,  69  (1): [PMID:23073993] [10.1002/ps.3408]

9. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays