SID24832797

ID: ALA1730473

PubChem CID: 16196371

Max Phase: Preclinical

Molecular Formula: C22H29ClN2O3

Molecular Weight: 368.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(COc1ccccc1Cc1ccccc1)NCCCN1CCOCC1

Standard InChI:  InChI=1S/C22H28N2O3.ClH/c25-22(23-11-6-12-24-13-15-26-16-14-24)18-27-21-10-5-4-9-20(21)17-19-7-2-1-3-8-19;/h1-5,7-10H,6,11-18H2,(H,23,25);1H

Standard InChI Key:  YJBWYXKKEBEOLN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.6938   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 14  1  0
  2 26  1  0
  2 27  1  0
  3 17  2  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 17  1  0
  5 24  1  0
  6  7  1  0
  6  8  1  0
  6 10  2  0
  7 11  2  0
  8  9  1  0
  9 15  2  0
  9 16  1  0
 10 12  1  0
 11 13  1  0
 12 13  2  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 18 23  2  0
 19 23  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 24 25  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: 368.48

Molecular Weight (Monoisotopic): 368.2100

AlogP: 2.49

#Rotatable Bonds: 9

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.00

CX LogP: 2.66

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays