SID51086816

ID: ALA1599922

Cas Number: 899968-21-9

PubChem CID: 18582853

Max Phase: Preclinical

Molecular Formula: C20H22ClN3O5S

Molecular Weight: 451.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C20H22ClN3O5S/c21-16-2-1-3-17(13-16)23-7-9-24(10-8-23)30(26,27)11-6-22-20(25)15-4-5-18-19(12-15)29-14-28-18/h1-5,12-13H,6-11,14H2,(H,22,25)

Standard InChI Key:  CICWDAJSZOVXAR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -7.8331    4.1689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    2.9314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    2.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    3.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    3.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    4.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    2.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    4.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    2.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    3.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    2.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    4.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897    5.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187    5.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0
  2  5  2  0
  2  6  2  0
  2  8  1  0
  2 18  1  0
  3 11  1  0
  3 25  1  0
  4 12  1  0
  4 25  1  0
  7 19  2  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 20  1  0
  9 21  1  0
 10 19  1  0
 10 24  1  0
 11 12  1  0
 11 14  2  0
 12 22  2  0
 13 14  1  0
 13 19  1  0
 13 23  2  0
 15 20  1  0
 16 21  1  0
 17 26  2  0
 17 27  1  0
 18 24  1  0
 22 23  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1599922

   N-(2-((4-(3-chlorophenyl)piperazin-1-yl)sulfonyl)ethyl)benzo[d][1,3]dioxole-5-carboxamide

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: 451.93

Molecular Weight (Monoisotopic): 451.0969

AlogP: 1.95

#Rotatable Bonds: 6

Polar Surface Area: 88.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.81

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays