6-Chloroethylureidobutyl-9-methylthioquinobenzothiazine

ID: ALA2376715

Chembl Id: CHEMBL2376715

PubChem CID: 72198006

Max Phase: Preclinical

Molecular Formula: C23H25ClN4OS

Molecular Weight: 441.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)Sc1cc3ccccc3nc1N2CCCCNC(=O)NCCCl

Standard InChI:  InChI=1S/C23H25ClN4OS/c1-16-8-9-19-20(14-16)30-21-15-17-6-2-3-7-18(17)27-22(21)28(19)13-5-4-11-25-23(29)26-12-10-24/h2-3,6-9,14-15H,4-5,10-13H2,1H3,(H2,25,26,29)

Standard InChI Key:  NXKMJHKGHCHSSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2376715

   1-(2-Chloroethyl)-3-[4-(9-methylquinolino[3,2-b][1,4]benzothiazin-6-yl)butyl]urea

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: 441.00

Molecular Weight (Monoisotopic): 440.1438

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.52

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.33

References

1. Jeleń M, Pluta K, Zimecki M, Morak-Młodawska B, Artym J, Kocięba M..  (2013)  Synthesis and selected immunological properties of substituted quino[3,2-b]benzo[1,4]thiazines.,  63  [PMID:23517733] [10.1016/j.ejmech.2013.02.023]

Source

Source(1):

• Scientific Literature