SID24386508

ID: ALA1604206

PubChem CID: 16010007

Max Phase: Preclinical

Molecular Formula: C21H20FN3O3S

Molecular Weight: 413.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(F)c1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1

Standard InChI:  InChI=1S/C21H20FN3O3S/c22-17-8-2-9-18(13-17)24-21(26)16-7-4-12-25(14-16)29(27,28)19-10-1-5-15-6-3-11-23-20(15)19/h1-3,5-6,8-11,13,16H,4,7,12,14H2,(H,24,26)

Standard InChI Key:  UKAXBRSDTPRIBG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.7534   -5.4319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0402   -8.7319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5784   -5.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9284   -5.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968   -7.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534   -6.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244   -4.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1823   -8.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534   -4.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389   -4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   -4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   -6.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   -7.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389   -6.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1823   -7.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534   -7.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389   -7.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099   -4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968   -9.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6112   -8.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968   -9.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3257   -9.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6112  -10.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3257   -9.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1  9  1  0
  2 27  1  0
  5 19  2  0
  6 13  1  0
  6 15  1  0
  7 10  2  0
  7 22  1  0
  8 19  1  0
  8 24  1  0
  9 10  1  0
  9 12  2  0
 10 11  1  0
 11 16  1  0
 11 18  2  0
 12 17  1  0
 13 14  1  0
 14 19  1  0
 14 20  1  0
 15 21  1  0
 16 17  2  0
 18 23  1  0
 20 21  1  0
 22 23  2  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604206

   N~3~-(3-fluorophenyl)-1-(8-quinolylsulfonyl)-3-piperidinecarboxamide

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: 413.47

Molecular Weight (Monoisotopic): 413.1209

AlogP: 3.41

#Rotatable Bonds: 4

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.45

CX Basic pKa: 0.47

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -2.38

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays