2-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-ylamino)-N,N-dimethylbenzo[d]oxazole-5-sulfonamide

ID: ALA1078528

PubChem CID: 46882622

Max Phase: Preclinical

Molecular Formula: C24H32N4O5S

Molecular Weight: 488.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1OC

Standard InChI:  InChI=1S/C24H32N4O5S/c1-5-32-23-14-17(6-8-22(23)31-4)16-28-12-10-18(11-13-28)25-24-26-20-15-19(7-9-21(20)33-24)34(29,30)27(2)3/h6-9,14-15,18H,5,10-13,16H2,1-4H3,(H,25,26)

Standard InChI Key:  RMRBRTBXJMVAPE-UHFFFAOYSA-N

Molfile:  

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    8.5825  -28.2265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1078528

   2-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-ylamino)-N,N-dimethylbenzo[d]oxazole-5-sulfonamide

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: 488.61

Molecular Weight (Monoisotopic): 488.2093

AlogP: 3.56

#Rotatable Bonds: 9

Polar Surface Area: 97.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.49

CX Basic pKa: 7.54

CX LogP: 2.32

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.72

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