2,2-Dimethyl-4-[1-(10H-9-thia-1,4,10-triaza-anthracen-6-ylmethyl)-piperidin-4-yl]-butyric acid

ID: ALA4175795

Chembl Id: CHEMBL4175795

PubChem CID: 11235306

Max Phase: Preclinical

Molecular Formula: C22H28N4O2S

Molecular Weight: 412.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(CCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)C(=O)O

Standard InChI:  InChI=1S/C22H28N4O2S/c1-22(2,21(27)28)8-5-15-6-11-26(12-7-15)14-16-3-4-18-17(13-16)25-19-20(29-18)24-10-9-23-19/h3-4,9-10,13,15H,5-8,11-12,14H2,1-2H3,(H,23,25)(H,27,28)

Standard InChI Key:  WVTMXMFVMZERQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4175795

   2,2-dimethyl-4-[1-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)piperidin-4-yl]butanoic 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: 412.56

Molecular Weight (Monoisotopic): 412.1933

AlogP: 4.79

#Rotatable Bonds: 6

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: 4.52

CX Basic pKa: 8.39

CX LogP: 1.86

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.67

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