(1-isopropylpiperidin-4-yl)(4-(piperidin-1-ylmethyl)phenyl)methanone

ID: ALA1783889

Chembl Id: CHEMBL1783889

PubChem CID: 10359235

Max Phase: Preclinical

Molecular Formula: C20H31N3O

Molecular Weight: 329.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1

Standard InChI:  InChI=1S/C20H31N3O/c1-17(2)22-12-14-23(15-13-22)20(24)19-8-6-18(7-9-19)16-21-10-4-3-5-11-21/h6-9,17H,3-5,10-16H2,1-2H3

Standard InChI Key:  DSNALXIKDKGHLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1783889

   (1-Isopropylpiperidin-4-yl)(4-(piperidin-1-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: 329.49

Molecular Weight (Monoisotopic): 329.2467

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 2.68

CX LogD: 0.91

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.58

References

1. Swanson DM, Shah CR, Lord B, Morton K, Dvorak LK, Mazur C, Apodaca R, Xiao W, Boggs JD, Feinstein M, Wilson SJ, Barbier AJ, Bonaventure P, Lovenberg TW, Carruthers NI..  (2009)  Heterocyclic replacement of the central phenyl core of diamine-based histamine H3 receptor antagonists.,  44  (11): [PMID:19577344] [10.1016/j.ejmech.2009.06.007]

2. 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