SID49720619

ID: ALA1408287

PubChem CID: 20889607

Max Phase: Preclinical

Molecular Formula: C23H34N4OS

Molecular Weight: 414.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1

Standard InChI:  InChI=1S/C23H34N4OS/c1-2-19-9-4-7-13-26(19)16-8-12-24-22(28)18-10-11-20-21(17-18)29-23(25-20)27-14-5-3-6-15-27/h10-11,17,19H,2-9,12-16H2,1H3,(H,24,28)

Standard InChI Key:  FTWHBUUMVNMBIN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.8168    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    3.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    1.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    2.6079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    2.6079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2 14  2  0
  3  8  1  0
  3  9  2  0
  4  9  1  0
  4 15  1  0
  4 16  1  0
  5 14  1  0
  5 21  1  0
  6 20  1  0
  6 22  1  0
  6 24  1  0
  7  8  1  0
  7 11  2  0
  8 12  2  0
 10 11  1  0
 10 13  2  0
 10 14  1  0
 12 13  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
 20 25  1  0
 20 27  1  0
 21 23  1  0
 22 23  1  0
 24 26  1  0
 25 28  1  0
 26 28  1  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1408287

   N-[3-(2-ethylpiperidino)propyl]-2-piperidino-1,3-benzothiazole-6-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: 414.62

Molecular Weight (Monoisotopic): 414.2453

AlogP: 4.67

#Rotatable Bonds: 7

Polar Surface Area: 48.47

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.75

CX LogP: 4.70

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays