N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]benzene-1-sulfonamide

ID: ALA3754784

PubChem CID: 127026349

Max Phase: Preclinical

Molecular Formula: C27H33ClN4O2S

Molecular Weight: 513.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1cccc(N2CCN(c3cccc(Cl)c3)CC2)c1

Standard InChI:  InChI=1S/C27H33ClN4O2S/c1-29(2)14-19-32(22-23-8-4-3-5-9-23)35(33,34)27-13-7-12-26(21-27)31-17-15-30(16-18-31)25-11-6-10-24(28)20-25/h3-13,20-21H,14-19,22H2,1-2H3

Standard InChI Key:  CBWBSLUIEODKRP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3754784

   ---

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: 513.11

Molecular Weight (Monoisotopic): 512.2013

AlogP: 4.42

#Rotatable Bonds: 9

Polar Surface Area: 47.10

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.54

CX LogP: 5.22

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.65

References

1. Éliás O, Nógrádi K, Domány G, Szakács Z, Kóti J, Szántay C, Tarcsay Á, Keserű GM, Gere A, Kiss B, Kurkó D, Kolok S, Némethy Z, Kapui Z, Hellinger É, Vastag M, Sághy K, Kedves R, Gyertyán I..  (2016)  The influence of 5-HT(2A) activity on a 5-HT(2C) specific in vivo assay used for early identification of multiple acting SERT and 5-HT(2C) receptor ligands.,  26  (3): [PMID:26748694] [10.1016/j.bmcl.2015.12.071]

Source

Source(1):

• Scientific Literature