3-(1-((3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl)-N-hydroxybenzamide

ID: ALA3793879

Chembl Id: CHEMBL3793879

PubChem CID: 137175018

Max Phase: Preclinical

Molecular Formula: C21H23N5O3

Molecular Weight: 393.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cccc(-c2cn([C@@H]3C[C@H](CO)N(Cc4ccccc4)C3)nn2)c1

Standard InChI:  InChI=1S/C21H23N5O3/c27-14-19-10-18(12-25(19)11-15-5-2-1-3-6-15)26-13-20(22-24-26)16-7-4-8-17(9-16)21(28)23-29/h1-9,13,18-19,27,29H,10-12,14H2,(H,23,28)/t18-,19-/m1/s1

Standard InChI Key:  LPMOFQNCPDTOQQ-RTBURBONSA-N

Alternative Forms

  1. Parent:

    ALA3793879

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Associated Targets(Human)

HDAC11 Tclin Histone deacetylase 11 (967 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: 393.45Molecular Weight (Monoisotopic): 393.1801AlogP: 1.87#Rotatable Bonds: 6
Polar Surface Area: 103.51Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.19CX Basic pKa: 8.54CX LogP: 1.50CX LogD: 0.63
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.44Np Likeness Score: -1.19

References

1. Tian Y, Jin J, Wang C, Lv W, Li X, Che X, Gong Y, Li Y, Li Q, Hou J, Wang PG, Shen J..  (2016)  A sub-milligram-synthesis protocol for in vitro screening of HDAC11 inhibitors.,  26  (10): [PMID:27055940] [10.1016/j.bmcl.2016.03.116]

Source