(4-(4-(3-chlorophenylsulfonyl)benzyl)-1,4'-bipiperidin-1'-yl)(o-tolyl)methanone

ID: ALA4475862

PubChem CID: 155538050

Max Phase: Preclinical

Molecular Formula: C31H35ClN2O3S

Molecular Weight: 551.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1

Standard InChI:  InChI=1S/C31H35ClN2O3S/c1-23-5-2-3-8-30(23)31(35)34-19-15-27(16-20-34)33-17-13-25(14-18-33)21-24-9-11-28(12-10-24)38(36,37)29-7-4-6-26(32)22-29/h2-12,22,25,27H,13-21H2,1H3

Standard InChI Key:  WVWPLXWWZCMNOG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475862

   ---

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: 551.15

Molecular Weight (Monoisotopic): 550.2057

AlogP: 6.04

#Rotatable Bonds: 6

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.16

CX LogP: 6.09

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -1.38

References

1. Pegoli A, Wifling D, Gruber CG, She X, Hübner H, Bernhardt G, Gmeiner P, Keller M..  (2019)  Conjugation of Short Peptides to Dibenzodiazepinone-Type Muscarinic Acetylcholine Receptor Ligands Determines M₂R Selectivity.,  62  (11): [PMID:31074983] [10.1021/acs.jmedchem.8b01967]

Source

Source(1):

• Scientific Literature