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

ID: ALA2023584

Chembl Id: CHEMBL2023584

PubChem CID: 70687773

Max Phase: Preclinical

Molecular Formula: C23H31ClN4O4S

Molecular Weight: 495.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)N(C1CCCCC1)C1CC1

Standard InChI:  InChI=1S/C23H31ClN4O4S/c24-17-6-9-20-21(14-17)33(31,32)27(22(29)25-20)15-16-10-12-26(13-11-16)23(30)28(19-7-8-19)18-4-2-1-3-5-18/h6,9,14,16,18-19H,1-5,7-8,10-13,15H2,(H,25,29)

Standard InChI Key:  IKIIZIZOUKJDOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2023584

   4-[(7-chloro-1,1,3-trioxo-4H-1lambda6,2,4-benzothiadiazin-2-yl)methyl]-N-cyclohexyl-N-cyclopropylpiperidine-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: 495.05

Molecular Weight (Monoisotopic): 494.1755

AlogP: 4.51

#Rotatable Bonds: 4

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: 0.25

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.67

Np Likeness Score: -1.44

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