4-butyl-3-(cyclohexylmethyl)-8-(1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

ID: ALA1077912

PubChem CID: 46882947

Max Phase: Preclinical

Molecular Formula: C31H49N5O3

Molecular Weight: 539.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2

Standard InChI:  InChI=1S/C31H49N5O3/c1-5-6-12-26-31(39-29(38)36(26)21-25-10-8-7-9-11-25)15-19-35(20-16-31)30(4)13-17-34(18-14-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3

Standard InChI Key:  SOTWHQNDCMJPNL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1077912

   1-Butyl-2-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methyl-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: 539.77

Molecular Weight (Monoisotopic): 539.3835

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 78.87

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.15

CX LogP: 3.49

CX LogD: 1.73

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.45

Np Likeness Score: -0.24

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