3-(3-((6-(3-fluorophenoxy)pyridin-3-yl)methyl)isoxazol-5-yl)pyridin-2-amine

ID: ALA4538831

PubChem CID: 59255347

Max Phase: Preclinical

Molecular Formula: C20H15FN4O2

Molecular Weight: 362.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1cc(Cc2ccc(Oc3cccc(F)c3)nc2)no1

Standard InChI:  InChI=1S/C20H15FN4O2/c21-14-3-1-4-16(10-14)26-19-7-6-13(12-24-19)9-15-11-18(27-25-15)17-5-2-8-23-20(17)22/h1-8,10-12H,9H2,(H2,22,23)

Standard InChI Key:  OUKYASALCUMUSZ-UHFFFAOYSA-N

Molfile:  

 
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   24.3545  -22.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0642  -22.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5149  -21.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2236  -19.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3623  -18.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6909  -17.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2069  -16.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0660  -17.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5032  -17.4366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4538831

   3-(3-(6-(3-Fluoro-phenoxy)-pyridin-3-ylmethyl)-isoxazol-5-yl)-pyridin-2-ylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 362.36

Molecular Weight (Monoisotopic): 362.1179

AlogP: 4.24

#Rotatable Bonds: 5

Polar Surface Area: 87.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.87

CX LogP: 3.44

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.69

References

1. Trzoss M, Covel JA, Kapoor M, Moloney MK, Soltow QA, Webb PJ, Shaw KJ..  (2019)  Synthesis of analogs of the Gwt1 inhibitor manogepix (APX001A) and in vitro evaluation against Cryptococcus spp.,  29  (23): [PMID:31668974] [10.1016/j.bmcl.2019.126713]

Source

Source(1):

• Scientific Literature