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

ID: ALA4171283

Chembl Id: CHEMBL4171283

PubChem CID: 11200918

Max Phase: Preclinical

Molecular Formula: C23H22N4O2S

Molecular Weight: 418.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(C2CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1

Standard InChI:  InChI=1S/C23H22N4O2S/c28-23(29)18-4-2-16(3-5-18)17-7-11-27(12-8-17)14-15-1-6-20-19(13-15)26-21-22(30-20)25-10-9-24-21/h1-6,9-10,13,17H,7-8,11-12,14H2,(H,24,26)(H,28,29)

Standard InChI Key:  JANSSIHIEVFGPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4171283

   4-[1-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)piperidin-4-yl]benzoic 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: 418.52

Molecular Weight (Monoisotopic): 418.1463

AlogP: 4.76

#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: 4.05

CX Basic pKa: 8.48

CX LogP: 1.53

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.93

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