3-(1-(3-(4-(1-(benzo[d]oxazol-2-yl)ethyl)phenoxy)propyl)piperidin-4-yl)-6-fluorobenzo[d]isoxazole

ID: ALA3634825

PubChem CID: 122196385

Max Phase: Preclinical

Molecular Formula: C30H30FN3O3

Molecular Weight: 499.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1

Standard InChI:  InChI=1S/C30H30FN3O3/c1-20(30-32-26-5-2-3-6-27(26)36-30)21-7-10-24(11-8-21)35-18-4-15-34-16-13-22(14-17-34)29-25-12-9-23(31)19-28(25)37-33-29/h2-3,5-12,19-20,22H,4,13-18H2,1H3

Standard InChI Key:  TVMSDNWCQAGRCR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3634825

   ---

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: 499.59

Molecular Weight (Monoisotopic): 499.2271

AlogP: 6.91

#Rotatable Bonds: 8

Polar Surface Area: 64.53

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.73

CX LogP: 5.67

CX LogD: 4.32

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.27

References

1. Huang L, Zhang W, Zhang X, Yin L, Chen B, Song J..  (2015)  Synthesis and pharmacological evaluation of piperidine (piperazine)-substituted benzoxazole derivatives as multi-target antipsychotics.,  25  (22): [PMID:26483200] [10.1016/j.bmcl.2015.09.045]

Source

Source(1):

• Scientific Literature