SID17408570

ID: ALA1510007

PubChem CID: 11958741

Max Phase: Preclinical

Molecular Formula: C17H30ClNO3S

Molecular Weight: 328.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCOC(=O)C[n+]1csc(CCO)c1C.[Cl-]

Standard InChI:  InChI=1S/C17H30NO3S.ClH/c1-3-4-5-6-7-8-9-12-21-17(20)13-18-14-22-16(10-11-19)15(18)2;/h14,19H,3-13H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  KSJGWVIAZCQWQE-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.2005   -0.0697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    0.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    2.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -0.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5075   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2220   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6509   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3654   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799   -0.3473    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  8  1  0
  2 11  1  0
  2 14  1  0
  3 11  2  0
  4 13  1  0
  5  6  1  0
  5  8  2  0
  5  9  1  0
  6  7  2  0
  6 12  1  0
  7 10  1  0
  9 11  1  0
 10 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  CHG  2   5   1  23  -1
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: 328.50

Molecular Weight (Monoisotopic): 328.1941

AlogP: 3.17

#Rotatable Bonds: 12

Polar Surface Area: 50.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.36

Np Likeness Score: 0.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays