SID92764784

ID: ALA1700996

PubChem CID: 378196

Max Phase: Preclinical

Molecular Formula: C18H22BrClN2O6

Molecular Weight: 441.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21

Standard InChI:  InChI=1S/C18H21BrN2O6.ClH/c19-15-16(21-5-3-20(4-6-21)7-9-27-10-8-22)18(26)14-12(24)2-1-11(23)13(14)17(15)25;/h1-2,22-24H,3-10H2;1H

Standard InChI Key:  ZTXPHSRJNZYSEG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.9021    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -1.2222    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    2.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -1.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0
  3 14  2  0
  4 15  2  0
  5 17  1  0
  6 18  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 13  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 12  1  0
 11 14  1  0
 11 17  2  0
 12 15  1  0
 12 18  2  0
 13 14  1  0
 13 16  2  0
 15 16  1  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
 27 28  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: 441.28

Molecular Weight (Monoisotopic): 440.0583

AlogP: 0.71

#Rotatable Bonds: 6

Polar Surface Area: 110.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.37

CX Basic pKa: 4.73

CX LogP: 1.51

CX LogD: 1.47

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.10

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays