N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide

ID: ALA219301

Chembl Id: CHEMBL219301

Cas Number: 83298-75-3

PubChem CID: 1960

Max Phase: Preclinical

Molecular Formula: C12H13ClN2O2S

Molecular Weight: 284.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCNS(=O)(=O)c1cccc2c(Cl)cccc12

Standard InChI:  InChI=1S/C12H13ClN2O2S/c13-11-5-1-4-10-9(11)3-2-6-12(10)18(16,17)15-8-7-14/h1-6,15H,7-8,14H2

Standard InChI Key:  ACIMRXKJKQGBGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA219301

   N-(2-Aminoethyl)-5-chloronaphthalene-1-sulfonamide

2. Alternative Forms:

   

   ALA219301

   A-3 hydrochloride

Molecule Features

Natural Product: Yes

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: 284.77

Molecular Weight (Monoisotopic): 284.0386

AlogP: 1.73

#Rotatable Bonds: 4

Polar Surface Area: 72.19

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: 9.06

CX LogP: 1.25

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -1.46

References

1. Liu H, Gao ZB, Yao Z, Zheng S, Li Y, Zhu W, Tan X, Luo X, Shen J, Chen K, Hu GY, Jiang H..  (2007)  Discovering potassium channel blockers from synthetic compound database by using structure-based virtual screening in conjunction with electrophysiological assay.,  50  (1): [PMID:17201412] [10.1021/jm060414o]

2. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S..  (2007)  A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.,  104  (51): [PMID:18077363] [10.1073/pnas.0708800104]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

7. PubChem BioAssay data set, 

8. PubChem BioAssay data set, 

9. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays