1-(4-(4-(tert-butyl)phenoxy)butyl)-4-(pyridin-4-yl)piperazine

ID: ALA4162433

Chembl Id: CHEMBL4162433

PubChem CID: 145958231

Max Phase: Preclinical

Molecular Formula: C23H33N3O

Molecular Weight: 367.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(OCCCCN2CCN(c3ccncc3)CC2)cc1

Standard InChI:  InChI=1S/C23H33N3O/c1-23(2,3)20-6-8-22(9-7-20)27-19-5-4-14-25-15-17-26(18-16-25)21-10-12-24-13-11-21/h6-13H,4-5,14-19H2,1-3H3

Standard InChI Key:  QKLFQQNBDBBTHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162433

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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: 367.54

Molecular Weight (Monoisotopic): 367.2624

AlogP: 4.36

#Rotatable Bonds: 7

Polar Surface Area: 28.60

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.81

CX LogP: 4.48

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.47

References

1. Szczepańska K, Karcz T, Mogilski S, Siwek A, Kuder KJ, Latacz G, Kubacka M, Hagenow S, Lubelska A, Olejarz A, Kotańska M, Sadek B, Stark H, Kieć-Kononowicz K..  (2018)  Synthesis and biological activity of novel tert-butyl and tert-pentylphenoxyalkyl piperazine derivatives as histamine H3R ligands.,  152  [PMID:29723785] [10.1016/j.ejmech.2018.04.043]

2. Szczepańska K,Pockes S,Podlewska S,Höring C,Mika K,Latacz G,Bednarski M,Siwek A,Karcz T,Nagl M,Bresinsky M,Mönnich D,Seibel U,Kuder KJ,Kotańska M,Stark H,Elz S,Kieć-Kononowicz K.  (2021)  Structural modifications in the distal, regulatory region of histamine H receptor antagonists leading to the identification of a potent anti-obesity agent.,  213  [PMID:33261900] [10.1016/j.ejmech.2020.113041]

Source

Source(1):

• Scientific Literature