3-[1-(10H-9-Thia-1,4,10-triaza-anthracen-6-ylmethyl)-piperidin-4-yl]-propionic acid

ID: ALA4166428

Chembl Id: CHEMBL4166428

PubChem CID: 11428675

Max Phase: Preclinical

Molecular Formula: C19H22N4O2S

Molecular Weight: 370.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H22N4O2S/c24-17(25)4-2-13-5-9-23(10-6-13)12-14-1-3-16-15(11-14)22-18-19(26-16)21-8-7-20-18/h1,3,7-8,11,13H,2,4-6,9-10,12H2,(H,20,22)(H,24,25)

Standard InChI Key:  ZZSWVFLELIDCDA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4166428

   3-[1-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)piperidin-4-yl]propanoic 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: 370.48

Molecular Weight (Monoisotopic): 370.1463

AlogP: 3.76

#Rotatable Bonds: 5

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: 4.32

CX Basic pKa: 8.42

CX LogP: 0.31

CX LogD: 0.28

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.88

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