1-(10H-9-Thia-1,4,10-triaza-anthracen-6-ylmethyl)-piperidine-3-carboxylic acid amide

ID: ALA4159218

Chembl Id: CHEMBL4159218

PubChem CID: 10980772

Max Phase: Preclinical

Molecular Formula: C17H19N5OS

Molecular Weight: 341.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C1CCCN(Cc2ccc3c(c2)Nc2nccnc2S3)C1

Standard InChI:  InChI=1S/C17H19N5OS/c18-15(23)12-2-1-7-22(10-12)9-11-3-4-14-13(8-11)21-16-17(24-14)20-6-5-19-16/h3-6,8,12H,1-2,7,9-10H2,(H2,18,23)(H,19,21)

Standard InChI Key:  DQXILTYTQUGFKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4159218

   1-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)piperidine-3-carboxamide

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: 341.44

Molecular Weight (Monoisotopic): 341.1310

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 84.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.84

CX Basic pKa: 8.30

CX LogP: 1.75

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.51

References

1. 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