Trans-N-(2-(1,2,3,4-Tetrahydroisoquinolin-2-yl)cyclohexyl)benzenesulfonamide

ID: ALA4851134

Chembl Id: CHEMBL4851134

PubChem CID: 164616752

Max Phase: Preclinical

Molecular Formula: C21H26N2O2S

Molecular Weight: 370.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCc2ccccc2C1)c1ccccc1

Standard InChI:  InChI=1S/C21H26N2O2S/c24-26(25,19-10-2-1-3-11-19)22-20-12-6-7-13-21(20)23-15-14-17-8-4-5-9-18(17)16-23/h1-5,8-11,20-22H,6-7,12-16H2/t20-,21-/m0/s1

Standard InChI Key:  UHOANONOOFZNKU-SFTDATJTSA-N

Alternative Forms

1. Parent:

   

   ALA4851134

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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: 370.52

Molecular Weight (Monoisotopic): 370.1715

AlogP: 3.33

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: 7.71

CX LogP: 4.00

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: -0.71

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