N-(1-(3-ethoxy-5-(tetrahydro-2H-pyran-4-yloxy)benzyl)piperidin-4-yl)benzo[d]oxazol-2-amine

ID: ALA1078745

PubChem CID: 11848625

Max Phase: Preclinical

Molecular Formula: C26H33N3O4

Molecular Weight: 451.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1

Standard InChI:  InChI=1S/C26H33N3O4/c1-2-31-22-15-19(16-23(17-22)32-21-9-13-30-14-10-21)18-29-11-7-20(8-12-29)27-26-28-24-5-3-4-6-25(24)33-26/h3-6,15-17,20-21H,2,7-14,18H2,1H3,(H,27,28)

Standard InChI Key:  FDVIZOQPGHRQNB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.7085  -29.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094  -26.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1078745

   N-(1-(3-ethoxy-5-(tetrahydro-2H-pyran-4-yloxy)benzyl)piperidin-4-yl)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: 451.57

Molecular Weight (Monoisotopic): 451.2471

AlogP: 4.86

#Rotatable Bonds: 8

Polar Surface Area: 68.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.70

CX Basic pKa: 7.53

CX LogP: 3.23

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.99

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