4-(7-Chloro-1,1,3-trioxo-3,4-dihydro-1H-1lambda*6*-benzo[1,2,4]thiadiazin-2-ylmethyl)-piperidine-1-carboxylic acid cycloheptyl-methyl-amide

ID: ALA2023585

Chembl Id: CHEMBL2023585

PubChem CID: 70691963

Max Phase: Preclinical

Molecular Formula: C22H31ClN4O4S

Molecular Weight: 483.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1

Standard InChI:  InChI=1S/C22H31ClN4O4S/c1-25(18-6-4-2-3-5-7-18)22(29)26-12-10-16(11-13-26)15-27-21(28)24-19-9-8-17(23)14-20(19)32(27,30)31/h8-9,14,16,18H,2-7,10-13,15H2,1H3,(H,24,28)

Standard InChI Key:  DFUDUOPNHOXDIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2023585

   4-[(7-chloro-1,1,3-trioxo-4H-1lambda6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide

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: 483.03

Molecular Weight (Monoisotopic): 482.1755

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 90.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.53

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.41

References

1. Zhang L, Chen J, Ning M, Zou Q, Leng Y, Shen J..  (2012)  Synthesis and evaluation of piperidine urea derivatives as efficacious 11β-hydroxysteroid dehydrogenase type 1 inhibitors in diabetic ob/ob mice.,  22  (8): [PMID:22440625] [10.1016/j.bmcl.2012.02.095]

Source

Source(1):

• Scientific Literature