6-Azepan-1-ylmethyl-10H-9-thia-1,4,10-triaza-anthracene

ID: ALA4170693

Chembl Id: CHEMBL4170693

PubChem CID: 11001466

Max Phase: Preclinical

Molecular Formula: C17H20N4S

Molecular Weight: 312.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cnc2c(n1)Nc1cc(CN3CCCCCC3)ccc1S2

Standard InChI:  InChI=1S/C17H20N4S/c1-2-4-10-21(9-3-1)12-13-5-6-15-14(11-13)20-16-17(22-15)19-8-7-18-16/h5-8,11H,1-4,9-10,12H2,(H,18,20)

Standard InChI Key:  DKJQQUYIUSCUPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4170693

   8-(azepan-1-ylmethyl)-10H-pyrazino[2,3-b][1,4]benzothiazine

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: 312.44

Molecular Weight (Monoisotopic): 312.1409

AlogP: 4.06

#Rotatable Bonds: 2

Polar Surface Area: 41.05

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.84

CX Basic pKa: 8.69

CX LogP: 3.62

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.24

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