N,N,N-trimethyl-3-(octadec-1-en-2-ylsulfonyl)propan-1-aminium

ID: ALA3606084

Chembl Id: CHEMBL3606084

PubChem CID: 122186574

Max Phase: Preclinical

Molecular Formula: C24H50NO2S+

Molecular Weight: 416.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(CCCCCCCCCCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C

Standard InChI:  InChI=1S/C24H50NO2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2)28(26,27)23-20-22-25(3,4)5/h2,6-23H2,1,3-5H3/q+1

Standard InChI Key:  CMNHOTMTKIKUFQ-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA3606084

   ---

2. Parent:

   

   ALA3606084

   ---

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: 416.74

Molecular Weight (Monoisotopic): 416.3557

AlogP: 6.88

#Rotatable Bonds: 20

Polar Surface Area: 34.14

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.16

Np Likeness Score: 0.34

References

1. Ahmadi R, Emami S..  (2022)  Recent applications of vinyl sulfone motif in drug design and discovery.,  234  [PMID:35305462] [10.1016/j.ejmech.2022.114255]

Source

Source(1):

• Scientific Literature