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

ID: ALA3634821

Chembl Id: CHEMBL3634821

PubChem CID: 122196381

Max Phase: Preclinical

Molecular Formula: C29H28FN3O3

Molecular Weight: 485.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1

Standard InChI:  InChI=1S/C29H28FN3O3/c30-22-8-11-24-27(19-22)36-32-29(24)21-12-15-33(16-13-21)14-3-17-34-23-9-6-20(7-10-23)18-28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,19,21H,3,12-18H2

Standard InChI Key:  DRXDGURYDDKZLG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634821

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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: 485.56

Molecular Weight (Monoisotopic): 485.2115

AlogP: 6.35

#Rotatable Bonds: 8

Polar Surface Area: 64.53

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.73

CX LogP: 5.13

CX LogD: 3.78

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.45

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