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

ID: ALA1078013

PubChem CID: 11342750

Max Phase: Preclinical

Molecular Formula: C31H49N5O3

Molecular Weight: 539.77

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2

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

Standard InChI Key:  IDEGMDBRNXENQR-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsomes (16955 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsomes (8692 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 539.77Molecular Weight (Monoisotopic): 539.3835AlogP: 5.37#Rotatable Bonds: 7
Polar Surface Area: 78.87Molecular Species: BASEHBA: 6HBD:
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 8.94CX LogP: 3.25CX LogD: 1.70
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.46Np 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