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

ID: ALA4160680

Chembl Id: CHEMBL4160680

PubChem CID: 23564498

Max Phase: Preclinical

Molecular Formula: C24H24N4O2S

Molecular Weight: 432.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(CC2CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1

Standard InChI:  InChI=1S/C24H24N4O2S/c29-24(30)19-4-1-16(2-5-19)13-17-7-11-28(12-8-17)15-18-3-6-21-20(14-18)27-22-23(31-21)26-10-9-25-22/h1-6,9-10,14,17H,7-8,11-13,15H2,(H,25,27)(H,29,30)

Standard InChI Key:  MVWYYQPBANLVAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4160680

   4-[[1-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)piperidin-4-yl]methyl]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: 432.55

Molecular Weight (Monoisotopic): 432.1620

AlogP: 4.84

#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: 4.17

CX Basic pKa: 8.43

CX LogP: 1.97

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.82

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