4-butyl-3-(cyclohexylmethyl)-8-(1-(2,6-dimethylbenzoyl)piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

ID: ALA1080794

PubChem CID: 46883507

Max Phase: Preclinical

Molecular Formula: C32H49N3O3

Molecular Weight: 523.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2

Standard InChI:  InChI=1S/C32H49N3O3/c1-4-5-14-28-32(38-31(37)35(28)23-26-12-7-6-8-13-26)17-21-33(22-18-32)27-15-19-34(20-16-27)30(36)29-24(2)10-9-11-25(29)3/h9-11,26-28H,4-8,12-23H2,1-3H3

Standard InChI Key:  UCDXFDZZQRBDBU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1080794

   1-Butyl-2-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-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: 523.76

Molecular Weight (Monoisotopic): 523.3774

AlogP: 6.33

#Rotatable Bonds: 7

Polar Surface Area: 53.09

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.97

CX LogP: 5.89

CX LogD: 4.32

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -0.42

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