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

ID: ALA1078015

PubChem CID: 11787124

Max Phase: Preclinical

Molecular Formula: C30H47N5O4

Molecular Weight: 541.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2

Standard InChI:  InChI=1S/C30H47N5O4/c1-4-5-6-25-20-35(19-24-9-17-38-18-10-24)29(37)39-30(25)11-15-33(16-12-30)26-7-13-34(14-8-26)28(36)27-22(2)31-21-32-23(27)3/h21,24-26H,4-20H2,1-3H3

Standard InChI Key:  BAXFHZTZXORGEP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1078015

   5-butyl-9-(1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl)-3-((tetrahydro-2H-pyran-4-yl)methyl)-1-oxa-3,9-diazaspiro[5.5]undecan-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: 541.74

Molecular Weight (Monoisotopic): 541.3628

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 88.10

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.94

CX LogP: 1.56

CX LogD: 0.01

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.51

Np Likeness Score: -0.41

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