N-hydroxy-3-(1-((3R,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl)benzamide

ID: ALA3792838

Chembl Id: CHEMBL3792838

PubChem CID: 137175044

Max Phase: Preclinical

Molecular Formula: C23H27N5O3

Molecular Weight: 421.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cccc(-c2cn([C@@H]3C[C@@H](CO)N(CCCc4ccccc4)C3)nn2)c1

Standard InChI:  InChI=1S/C23H27N5O3/c29-16-21-13-20(14-27(21)11-5-8-17-6-2-1-3-7-17)28-15-22(24-26-28)18-9-4-10-19(12-18)23(30)25-31/h1-4,6-7,9-10,12,15,20-21,29,31H,5,8,11,13-14,16H2,(H,25,30)/t20-,21+/m1/s1

Standard InChI Key:  DPZZRMSZBQPJFO-RTWAWAEBSA-N

Alternative Forms

  1. Parent:

    ALA3792838

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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: 421.50Molecular Weight (Monoisotopic): 421.2114AlogP: 2.30#Rotatable Bonds: 8
Polar Surface Area: 103.51Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.88CX Basic pKa: 9.59CX LogP: 1.85CX LogD: 0.67
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.38Np Likeness Score: -1.08

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