5-butyl-9-(1-(2,6-dimethylbenzoyl)piperidin-4-yl)-3-((tetrahydro-2H-pyran-4-yl)methyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

ID: ALA1078014

PubChem CID: 11215950

Max Phase: Preclinical

Molecular Formula: C32H49N3O4

Molecular Weight: 539.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2

Standard InChI:  InChI=1S/C32H49N3O4/c1-4-5-9-27-23-35(22-26-12-20-38-21-13-26)31(37)39-32(27)14-18-33(19-15-32)28-10-16-34(17-11-28)30(36)29-24(2)7-6-8-25(29)3/h6-8,26-28H,4-5,9-23H2,1-3H3

Standard InChI Key:  BBKNZDXWDHCIOQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1078014

   7-Butyl-3-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-9-(tetrahydropyran-4-ylmethyl)-11-oxa-3,9-diazaspiro[5.5]undecan-10-one

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: 539.76

Molecular Weight (Monoisotopic): 539.3723

AlogP: 5.43

#Rotatable Bonds: 7

Polar Surface Area: 62.32

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.99

CX LogP: 4.24

CX LogD: 2.65

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.46

Np Likeness Score: -0.36

References

1. Rotstein DM, Gabriel SD, Makra F, Filonova L, Gleason S, Brotherton-Pleiss C, Setti LQ, Trejo-Martin A, Lee EK, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Weller P, Mau CI..  (2009)  Spiropiperidine CCR5 antagonists.,  19  (18): [PMID:19674898] [10.1016/j.bmcl.2009.07.122]

Source

Source(1):

• Scientific Literature