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

ID: ALA4748244

Chembl Id: CHEMBL4748244

PubChem CID: 162650292

Max Phase: Preclinical

Molecular Formula: C28H38FN5O3

Molecular Weight: 511.64

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(-c2ccc(F)cc2)nc1C(N)=O

Standard InChI:  InChI=1S/C28H38FN5O3/c1-3-20(35)7-5-4-6-8-22(31-27(37)21-17-28(21)13-15-34(2)16-14-28)23-24(25(30)36)33-26(32-23)18-9-11-19(29)12-10-18/h9-12,21-22H,3-8,13-17H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)/t21-,22+/m1/s1

Standard InChI Key:  SAJWMIHNHHGFQV-YADHBBJMSA-N

Alternative Forms

  1. Parent:

    ALA4748244

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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: 511.64Molecular Weight (Monoisotopic): 511.2959AlogP: 4.13#Rotatable Bonds: 12
Polar Surface Area: 121.18Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.35CX Basic pKa: 8.79CX LogP: 2.79CX LogD: 1.69
Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.37Np Likeness Score: -0.28

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