10-(Chloroacetyl)-N,N-dimethyl-10H-phenothiazine-2-sulfonamide

ID: ALA1651447

Chembl Id: CHEMBL1651447

PubChem CID: 51032913

Max Phase: Preclinical

Molecular Formula: C16H15ClN2O3S2

Molecular Weight: 382.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)CCl)c1ccccc1S2

Standard InChI:  InChI=1S/C16H15ClN2O3S2/c1-18(2)24(21,22)11-7-8-15-13(9-11)19(16(20)10-17)12-5-3-4-6-14(12)23-15/h3-9H,10H2,1-2H3

Standard InChI Key:  JVQIRQAPGJIIII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1651447

   10-(2-chloroacetyl)-N,N-dimethylphenothiazine-2-sulfonamide

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: 382.89

Molecular Weight (Monoisotopic): 382.0213

AlogP: 3.31

#Rotatable Bonds: 3

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.77

References

1. Sarmiento GP, Vitale RG, Afeltra J, Moltrasio GY, Moglioni AG..  (2011)  Synthesis and antifungal activity of some substituted phenothiazines and related compounds.,  46  (1): [PMID:21093111] [10.1016/j.ejmech.2010.10.019]

Source

Source(1):

• Scientific Literature