N-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-yl)-5-(trifluoromethoxy)benzo[d]oxazol-2-amine

ID: ALA1078215

PubChem CID: 46882620

Max Phase: Preclinical

Molecular Formula: C23H26F3N3O4

Molecular Weight: 465.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC

Standard InChI:  InChI=1S/C23H26F3N3O4/c1-3-31-21-12-15(4-6-20(21)30-2)14-29-10-8-16(9-11-29)27-22-28-18-13-17(33-23(24,25)26)5-7-19(18)32-22/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,27,28)

Standard InChI Key:  YMMLLSRPFOPFHZ-UHFFFAOYSA-N

Molfile:  

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    5.5817  -24.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156  -21.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1078215

   N-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-yl)-5-(trifluoromethoxy)benzo[d]oxazol-2-amine

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: 465.47

Molecular Weight (Monoisotopic): 465.1875

AlogP: 5.21

#Rotatable Bonds: 8

Polar Surface Area: 68.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa: 7.55

CX LogP: 4.70

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.34

References

1. Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-Sánchez R, Alker A, Polonchuk L, Christ AD..  (2009)  Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists.,  19  (21): [PMID:19786348] [10.1016/j.bmcl.2009.09.024]

Source

Source(1):

• Scientific Literature