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

ID: ALA1078648

PubChem CID: 25057877

Max Phase: Preclinical

Molecular Formula: C31H47N3O3

Molecular Weight: 509.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2

Standard InChI:  InChI=1S/C31H47N3O3/c1-4-9-27-31(37-30(36)34(27)22-25-12-6-5-7-13-25)16-20-32(21-17-31)26-14-18-33(19-15-26)29(35)28-23(2)10-8-11-24(28)3/h8,10-11,25-27H,4-7,9,12-22H2,1-3H3

Standard InChI Key:  XRWCFFSMTYOSBA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1078648

   3-(Cyclohexylmethyl)-8-(1-(2,6-dimethylbenzoyl)piperidin-4-yl)-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-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: 509.74

Molecular Weight (Monoisotopic): 509.3617

AlogP: 5.94

#Rotatable Bonds: 6

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: 5.45

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.48

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