(4-cyclobutylpiperazin-1-yl)(4-(morpholinomethyl)phenyl)methanone

ID: ALA3577956

Chembl Id: CHEMBL3577956

PubChem CID: 59218182

Max Phase: Preclinical

Molecular Formula: C20H29N3O2

Molecular Weight: 343.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CCC2)CC1

Standard InChI:  InChI=1S/C20H29N3O2/c24-20(23-10-8-22(9-11-23)19-2-1-3-19)18-6-4-17(5-7-18)16-21-12-14-25-15-13-21/h4-7,19H,1-3,8-16H2

Standard InChI Key:  ABJWJGMTLYSISP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577956

   (4-Cyclobutylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone

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: 343.47

Molecular Weight (Monoisotopic): 343.2260

AlogP: 1.83

#Rotatable Bonds: 4

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.46

CX LogP: 1.75

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.57

References

1. Letavic MA, Aluisio L, Apodaca R, Bajpai M, Barbier AJ, Bonneville A, Bonaventure P, Carruthers NI, Dugovic C, Fraser IC, Kramer ML, Lord B, Lovenberg TW, Li LY, Ly KS, Mcallister H, Mani NS, Morton KL, Ndifor A, Nepomuceno SD, Pandit CR, Sands SB, Shah CR, Shelton JE, Snook SS, Swanson DM, Xiao W..  (2015)  Novel benzamide-based histamine h3 receptor antagonists: the identification of two candidates for clinical development.,  6  (4): [PMID:25893048] [10.1021/ml5005156]

Source

Source(1):

• Scientific Literature