SID49678354

ID: ALA1506976

Cas Number: 790266-58-9

PubChem CID: 4374275

Max Phase: Preclinical

Molecular Formula: C24H27NO3

Molecular Weight: 377.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc(CN(C)CC(O)COc2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C24H27NO3/c1-3-15-27-22-13-11-19(12-14-22)16-25(2)17-21(26)18-28-24-10-6-8-20-7-4-5-9-23(20)24/h3-14,21,26H,1,15-18H2,2H3

Standard InChI Key:  XIKYZTGDAQDTNU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.6764    3.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    1.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    3.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    3.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    5.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    5.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    6.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    3.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    3.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    3.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 16  1  0
  2 19  1  0
  2 26  1  0
  3 17  1  0
  4 18  1  0
  4 20  1  0
  4 25  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  8 13  1  0
  9 12  1  0
 10 12  2  0
 11 14  1  0
 13 14  2  0
 15 18  1  0
 15 21  2  0
 15 22  1  0
 16 17  1  0
 17 20  1  0
 19 23  2  0
 19 24  1  0
 21 23  1  0
 22 24  2  0
 26 27  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1506976

   1-[Methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-naphthalen-1-yloxypropan-2-ol

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: 377.48

Molecular Weight (Monoisotopic): 377.1991

AlogP: 4.28

#Rotatable Bonds: 10

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.32

CX LogP: 4.49

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays