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

ID: ALA1078841

PubChem CID: 46882708

Max Phase: Preclinical

Molecular Formula: C22H28N4O2

Molecular Weight: 380.49

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCNc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC

Standard InChI:  InChI=1S/C22H28N4O2/c1-3-23-19-14-16(8-9-20(19)27-2)15-26-12-10-17(11-13-26)24-22-25-18-6-4-5-7-21(18)28-22/h4-9,14,17,23H,3,10-13,15H2,1-2H3,(H,24,25)

Standard InChI Key:  YVXMFUHTLHNJGZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.1362   -9.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349   -9.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478  -10.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5639   -9.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641   -9.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3508  -10.1263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8346   -9.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495   -8.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6594   -9.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0726  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611  -10.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0703  -11.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8956  -11.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3097  -10.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8986  -10.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3059  -12.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1307  -12.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5381  -13.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3621  -13.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7778  -12.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3627  -11.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5401  -11.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7746  -10.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5995  -10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0113  -10.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6026  -12.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0139  -13.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  5  4  2  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6  7  1  0
 14 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
 25 26  1  0
  2  3  1  0
 21 27  1  0
  3  6  2  0
 27 28  1  0
M  END

Associated Targets(Human)

SSTR5 Tclin Somatostatin receptor 5 (1477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SSTR2 Tclin Somatostatin receptor 2 (1526 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SSTR3 Tclin Somatostatin receptor 3 (1562 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SSTR4 Tclin Somatostatin receptor 4 (1125 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 380.49Molecular Weight (Monoisotopic): 380.2212AlogP: 4.34#Rotatable Bonds: 7
Polar Surface Area: 62.56Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.70CX Basic pKa: 7.93CX LogP: 2.90CX LogD: 2.26
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.64Np Likeness Score: -1.33

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