N1-{2-[(4-Fluorobenzyl)sulfonyl]ethyl}-N1,N2,N2-trimethyl-1,2-ethanediamine

ID: ALA3109876

Chembl Id: CHEMBL3109876

PubChem CID: 73053535

Max Phase: Preclinical

Molecular Formula: C14H23FN2O2S

Molecular Weight: 302.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCN(C)CCS(=O)(=O)Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C14H23FN2O2S/c1-16(2)8-9-17(3)10-11-20(18,19)12-13-4-6-14(15)7-5-13/h4-7H,8-12H2,1-3H3

Standard InChI Key:  AGKNFFODHJHMKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3109876

   N'-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]-N,N,N'-trimethylethane-1,2-diamine

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: 302.42

Molecular Weight (Monoisotopic): 302.1464

AlogP: 1.23

#Rotatable Bonds: 8

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.35

CX LogP: 0.91

CX LogD: 0.63

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -1.60

References

1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W..  (2013)  Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis.,  56  (24): [PMID:24228757] [10.1021/jm401251p]

Source

Source(1):

• Scientific Literature