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

ID: ALA3753283

PubChem CID: 127026351

Max Phase: Preclinical

Molecular Formula: C28H33ClN4O3S

Molecular Weight: 541.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1

Standard InChI:  InChI=1S/C28H33ClN4O3S/c1-30(2)15-20-33(22-23-7-4-3-5-8-23)37(35,36)27-13-11-24(12-14-27)28(34)32-18-16-31(17-19-32)26-10-6-9-25(29)21-26/h3-14,21H,15-20,22H2,1-2H3

Standard InChI Key:  IIPLNNXKJLLFCH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3753283

   ---

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: 541.12

Molecular Weight (Monoisotopic): 540.1962

AlogP: 4.05

#Rotatable Bonds: 9

Polar Surface Area: 64.17

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.54

CX LogP: 4.41

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.88

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