ID: ALA1651432

Max Phase: Preclinical

Molecular Formula: C17H17ClN2O3S2

Molecular Weight: 396.92

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H17ClN2O3S2/c1-19(2)25(22,23)12-7-8-16-14(11-12)20(17(21)9-10-18)13-5-3-4-6-15(13)24-16/h3-8,11H,9-10H2,1-2H3

Standard InChI Key:  YCTDZCUZBPDPRV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 396.92

Molecular Weight (Monoisotopic): 396.0369

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.74

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