SID49721235

ID: ALA1414361

Cas Number: 1135424-18-8

PubChem CID: 24791691

Max Phase: Preclinical

Molecular Formula: C21H22N2O3

Molecular Weight: 350.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1

Standard InChI:  InChI=1S/C21H22N2O3/c1-25-14-16-9-10-23(13-16)21(24)17-7-8-19-18(12-17)22-20(26-19)11-15-5-3-2-4-6-15/h2-8,12,16H,9-11,13-14H2,1H3

Standard InChI Key:  JVNACMIMZGJAIH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.8522    2.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -2.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    1.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    0.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    3.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    3.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    4.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    4.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 11  1  0
  2  9  2  0
  3 20  1  0
  3 26  1  0
  4  6  1  0
  4 11  2  0
  5  9  1  0
  5 14  1  0
  5 17  1  0
  6  7  1  0
  6 10  2  0
  7 12  2  0
  8  9  1  0
  8 10  1  0
  8 13  2  0
 11 15  1  0
 12 13  1  0
 14 16  1  0
 15 19  1  0
 16 18  1  0
 16 20  1  0
 17 18  1  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1414361

   (2-Benzyl-1,3-benzoxazol-5-yl)-[3-(methoxymethyl)pyrrolidino]methanone

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: 350.42

Molecular Weight (Monoisotopic): 350.1630

AlogP: 3.53

#Rotatable Bonds: 5

Polar Surface Area: 55.57

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays