Trans-N-(2-(4-Methylpiperazin-1-yl)cyclohexyl)benzenesulfonamide

ID: ALA4856325

Chembl Id: CHEMBL4856325

PubChem CID: 92669858

Max Phase: Preclinical

Molecular Formula: C17H27N3O2S

Molecular Weight: 337.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C17H27N3O2S/c1-19-11-13-20(14-12-19)17-10-6-5-9-16(17)18-23(21,22)15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17-/m0/s1

Standard InChI Key:  ZVYXEYXGYWDUEV-IRXDYDNUSA-N

Alternative Forms

1. Parent:

   

   ALA4856325

   N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.49

Molecular Weight (Monoisotopic): 337.1824

AlogP: 1.52

#Rotatable Bonds: 4

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: 7.61

CX LogP: 2.08

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -1.05

References

1. Leser C, Keller M, Gerndt S, Urban N, Chen CC, Schaefer M, Grimm C, Bracher F..  (2021)  Chemical and pharmacological characterization of the TRPML calcium channel blockers ML-SI1 and ML-SI3.,  210  [PMID:33187805] [10.1016/j.ejmech.2020.112966]

Source

Source(1):

• Scientific Literature