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

ID: ALA4162975

Chembl Id: CHEMBL4162975

PubChem CID: 11772244

Max Phase: Preclinical

Molecular Formula: C17H18N4O2S

Molecular Weight: 342.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1

Standard InChI:  InChI=1S/C17H18N4O2S/c22-17(23)12-3-7-21(8-4-12)10-11-1-2-14-13(9-11)20-15-16(24-14)19-6-5-18-15/h1-2,5-6,9,12H,3-4,7-8,10H2,(H,18,20)(H,22,23)

Standard InChI Key:  UXGFBDFWRAKCFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162975

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

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: 342.42

Molecular Weight (Monoisotopic): 342.1150

AlogP: 2.98

#Rotatable Bonds: 3

Polar Surface Area: 78.35

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.79

CX Basic pKa: 8.37

CX LogP: -0.33

CX LogD: -0.36

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.14

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