ethyl 4-((4-(benzo[d]oxazol-2-ylamino)piperidin-1-yl)methyl)-2,6-diethoxybenzoate

ID: ALA1078450

PubChem CID: 46882832

Max Phase: Preclinical

Molecular Formula: C26H33N3O5

Molecular Weight: 467.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(OCC)cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC

Standard InChI:  InChI=1S/C26H33N3O5/c1-4-31-22-15-18(16-23(32-5-2)24(22)25(30)33-6-3)17-29-13-11-19(12-14-29)27-26-28-20-9-7-8-10-21(20)34-26/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3,(H,27,28)

Standard InChI Key:  OZKJQXVQMICDTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.4689  -22.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7037  -23.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1078450

   Ethyl 4-((4-(benzo[d]oxazol-2-ylamino)piperidin-1-yl)methyl)-2,6-diethoxybenzoate

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: 467.57

Molecular Weight (Monoisotopic): 467.2420

AlogP: 4.88

#Rotatable Bonds: 10

Polar Surface Area: 86.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.70

CX Basic pKa: 7.21

CX LogP: 3.99

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.04

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