5-((5-Methoxypyridin-3-yl)methyl)-3-phenylisoxazole

ID: ALA4097298

Chembl Id: CHEMBL4097298

PubChem CID: 132585204

Max Phase: Preclinical

Molecular Formula: C16H14N2O2

Molecular Weight: 266.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cncc(Cc2cc(-c3ccccc3)no2)c1

Standard InChI:  InChI=1S/C16H14N2O2/c1-19-15-8-12(10-17-11-15)7-14-9-16(18-20-14)13-5-3-2-4-6-13/h2-6,8-11H,7H2,1H3

Standard InChI Key:  RHNYFVBEYUTJIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4097298

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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

Calculated Properties

Molecular Weight: 266.30

Molecular Weight (Monoisotopic): 266.1055

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 48.15

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.95

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.96

References

1. Emmerich J, van Koppen CJ, Burkhart JL, Hu Q, Siebenbürger L, Boerger C, Scheuer C, Laschke MW, Menger MD, Hartmann RW..  (2017)  Lead Optimization Generates CYP11B1 Inhibitors of Pyridylmethyl Isoxazole Type with Improved Pharmacological Profile for the Treatment of Cushing's Disease.,  60  (12): [PMID:28570067] [10.1021/acs.jmedchem.7b00437]

Source

Source(1):

• Scientific Literature