2-(6-(2-(methoxy(3-methylisoxazol-5-yl)methyl)phenoxy)pyrimidin-4-yloxy)benzonitrile

ID: ALA2289406

PubChem CID: 76309366

Max Phase: Preclinical

Molecular Formula: C23H18N4O4

Molecular Weight: 414.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(c1cc(C)no1)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1

Standard InChI:  InChI=1S/C23H18N4O4/c1-15-11-20(31-27-15)23(28-2)17-8-4-6-10-19(17)30-22-12-21(25-14-26-22)29-18-9-5-3-7-16(18)13-24/h3-12,14,23H,1-2H3

Standard InChI Key:  RCLSEJJLEHEOKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2289406

   2-[6-[2-[Methoxy-(3-methyl-1,2-oxazol-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxybenzonitrile

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: 414.42

Molecular Weight (Monoisotopic): 414.1328

AlogP: 4.97

#Rotatable Bonds: 7

Polar Surface Area: 103.29

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.95

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.05

References

1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles,  25  (3): [10.1584/jpestics.25.240]

Source

Source(1):

• Scientific Literature