[4-isothiocyanatobut-1-enyl]-oxidophenylsulfonium

ID: ALA4458289

PubChem CID: 134216299

Max Phase: Preclinical

Molecular Formula: C11H11NOS2

Molecular Weight: 237.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [O-][S+](/C=C/CCN=C=S)c1ccccc1

Standard InChI:  InChI=1S/C11H11NOS2/c13-15(9-5-4-8-12-10-14)11-6-2-1-3-7-11/h1-3,5-7,9H,4,8H2/b9-5+

Standard InChI Key:  KQIIWWSBYPTLNK-WEVVVXLNSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.9817  -24.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806  -25.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953  -26.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118  -25.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089  -24.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935  -24.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218  -24.5425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378  -24.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506  -24.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667  -24.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9795  -24.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955  -24.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084  -24.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186  -23.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1204  -24.1072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 13 15  2  0
M  CHG  2   7   1  14  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4458289

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 237.35

Molecular Weight (Monoisotopic): 237.0282

AlogP: 2.80

#Rotatable Bonds: 5

Polar Surface Area: 35.42

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.64

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.34

Np Likeness Score: 0.63

References

1. Tian X, Gao J, Liu M, Lei Y, Wang F, Chen J, Chu P, Gao J, Long F, Liang M, Long X, Chu H, Liu C, Li X, Sun Q, Li G, Yang Y..  (2020)  Small-Molecule Antagonist Targeting Exportin-1 via Rational Structure-Based Discovery.,  63  (8): [PMID:32223194] [10.1021/acs.jmedchem.9b01663]

Source

Source(1):

• Scientific Literature