N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)phenyl)benzenesulfonamide

ID: ALA4875551

Chembl Id: CHEMBL4875551

PubChem CID: 164629080

Max Phase: Preclinical

Molecular Formula: C23H25N3O3S

Molecular Weight: 423.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C23H25N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-14,24H,15-18H2,1H3

Standard InChI Key:  DJQHXEVUPWVZGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4875551

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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: 423.54

Molecular Weight (Monoisotopic): 423.1617

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.68

CX Basic pKa: 2.36

CX LogP: 4.15

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.36

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