ID: ALA1276110

Max Phase: Preclinical

Molecular Formula: C16H13ClN2S

Molecular Weight: 265.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[n+]1cc2c(c3ccccc31)Nc1ccccc1S2.[Cl-]

Standard InChI:  InChI=1S/C16H12N2S.ClH/c1-18-10-15-16(11-6-2-4-8-13(11)18)17-12-7-3-5-9-14(12)19-15;/h2-10H,1H3;1H

Standard InChI Key:  USTDSOOCFLRUEX-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: 265.36

Molecular Weight (Monoisotopic): 265.0794

AlogP: 3.87

#Rotatable Bonds: 0

Polar Surface Area: 15.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.51

CX LogD: -0.51

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: -0.04

References

1. Zięba A, Sochanik A, Szurko A, Rams M, Mrozek A, Cmoch P..  (2010)  Synthesis and in vitro antiproliferative activity of 5-alkyl-12(H)-quino[3,4-b] [1,4]benzothiazinium salts.,  45  (11): [PMID:20813435] [10.1016/j.ejmech.2010.07.035]

2. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E..  (2017)  Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties.,  138  [PMID:28734245] [10.1016/j.ejmech.2017.07.009]

Source

Source(1):

• Scientific Literature