SID124948419

ID: ALA2145424

PubChem CID: 28731712

Max Phase: Preclinical

Molecular Formula: C28H35N3O3

Molecular Weight: 461.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c2ccccc12

Standard InChI:  InChI=1S/C28H35N3O3/c1-33-28-9-7-23(25-4-2-3-5-26(25)28)20-31-15-17-34-27-8-6-22(18-24(27)21-31)19-30-12-10-29(11-13-30)14-16-32/h2-9,18,32H,10-17,19-21H2,1H3

Standard InChI Key:  XFFOXRMVMZUMLF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.9133   -4.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    1.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -2.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -2.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -3.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9133   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -4.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 27  1  0
  2 11  1  0
  2 32  1  0
  3 34  1  0
  4 13  1  0
  4 14  1  0
  4 22  1  0
  5 24  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 19  1  0
  8 11  1  0
  8 20  1  0
  9 13  1  0
  9 15  2  0
 10 12  1  0
 10 14  1  0
 10 17  2  0
 11 18  2  0
 12 21  2  0
 15 18  1  0
 16 17  1  0
 16 23  2  0
 16 24  1  0
 19 25  2  0
 20 26  2  0
 21 23  1  0
 22 27  1  0
 25 26  1  0
 28 30  1  0
 29 31  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145424

   2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol

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: 461.61

Molecular Weight (Monoisotopic): 461.2678

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 48.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.02

CX LogP: 3.24

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays