[1-(10H-9-Thia-1,4,10-triaza-anthracen-6-ylmethyl)-piperidin-4-yl]-acetic acid

ID: ALA4170903

Chembl Id: CHEMBL4170903

PubChem CID: 11187409

Max Phase: Preclinical

Molecular Formula: C18H20N4O2S

Molecular Weight: 356.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1

Standard InChI:  InChI=1S/C18H20N4O2S/c23-16(24)10-12-3-7-22(8-4-12)11-13-1-2-15-14(9-13)21-17-18(25-15)20-6-5-19-17/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,19,21)(H,23,24)

Standard InChI Key:  LBHPTQZJNPWDQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4170903

   2-[1-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)piperidin-4-yl]acetic 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: 356.45

Molecular Weight (Monoisotopic): 356.1307

AlogP: 3.37

#Rotatable Bonds: 4

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: 4.07

CX Basic pKa: 8.26

CX LogP: -0.13

CX LogD: -0.17

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.01

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