SID49670927

ID: ALA2143981

Cas Number: 1052406-08-2

PubChem CID: 2770647

Max Phase: Preclinical

Molecular Formula: C18H29ClN2O4

Molecular Weight: 336.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCN(CC(O)COc2ccc(CC)cc2)CC1.Cl

Standard InChI:  InChI=1S/C18H28N2O4.ClH/c1-3-15-5-7-17(8-6-15)24-14-16(21)13-19-9-11-20(12-10-19)18(22)23-4-2;/h5-8,16,21H,3-4,9-14H2,1-2H3;1H

Standard InChI Key:  TZWVINJFCMVQEK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.4273   -1.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332    2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -0.0042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 21  1  0
  2 14  1  0
  2 15  1  0
  3  7  2  0
  4 13  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 13 15  1  0
 14 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 16 22  1  0
 17 19  1  0
 18 20  2  0
 21 23  1  0
 22 24  1  0
M  END

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: 336.43

Molecular Weight (Monoisotopic): 336.2049

AlogP: 1.76

#Rotatable Bonds: 7

Polar Surface Area: 62.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.53

CX LogP: 2.21

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays