(2S)-N-[(1S)-1-[4-cyano-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-oxo-nonyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

ID: ALA4746267

Chembl Id: CHEMBL4746267

PubChem CID: 162648396

Max Phase: Preclinical

Molecular Formula: C28H36FN5O2

Molecular Weight: 493.63

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccccc2F)nc1C#N

Standard InChI:  InChI=1S/C28H36FN5O2/c1-3-19(35)9-5-4-6-12-23(32-27(36)21-17-28(21)13-15-34(2)16-14-28)25-24(18-30)31-26(33-25)20-10-7-8-11-22(20)29/h7-8,10-11,21,23H,3-6,9,12-17H2,1-2H3,(H,31,33)(H,32,36)/t21-,23+/m1/s1

Standard InChI Key:  KVQDFPCKXYVWSX-GGAORHGYSA-N

Alternative Forms

  1. Parent:

    ALA4746267

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Associated Targets(Human)

HDAC1 Tclin Class 1 histone deacetylase (459 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 493.63Molecular Weight (Monoisotopic): 493.2853AlogP: 4.91#Rotatable Bonds: 11
Polar Surface Area: 101.88Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.56CX Basic pKa: 8.76CX LogP: 3.82CX LogD: 2.69
Aromatic Rings: 2Heavy Atoms: 36QED Weighted: 0.43Np Likeness Score: -0.42

References

1. Clausen DJ,Liu J,Yu W,Duffy JL,Chung CC,Myers RW,Klein DJ,Fells J,Holloway K,Wu J,Wu G,Howell BJ,Barnard RJO,Kozlowski J.  (2020)  Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir.,  30  (17.0): [PMID:32738976] [10.1016/j.bmcl.2020.127367]

Source