3-((4-(benzhydryloxy)piperidin-1-yl)methyl)-N-methylpiperidine-1-carboxamide

ID: ALA4447269

Chembl Id: CHEMBL4447269

PubChem CID: 155518933

Max Phase: Preclinical

Molecular Formula: C26H35N3O2

Molecular Weight: 421.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)N1CCCC(CN2CCC(OC(c3ccccc3)c3ccccc3)CC2)C1

Standard InChI:  InChI=1S/C26H35N3O2/c1-27-26(30)29-16-8-9-21(20-29)19-28-17-14-24(15-18-28)31-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,21,24-25H,8-9,14-20H2,1H3,(H,27,30)

Standard InChI Key:  HEYPOORFOFYNED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447269

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 421.59

Molecular Weight (Monoisotopic): 421.2729

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.31

CX LogP: 3.31

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.76

Np Likeness Score: -0.81

References

1. Vázquez-Villa H, Trabanco AA..  (2019)  Progress toward allosteric ligands of metabotropic glutamate 7 (mGlu7) receptor: 2008-present.,  10  (2): [PMID:30881607] [10.1039/C8MD00524A]

Source

Source(1):

• Scientific Literature