The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
3-(1-((3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl)-N-hydroxybenzamide ID: ALA3792482
Chembl Id: CHEMBL3792482
PubChem CID: 137175011
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-/m0/s1
Standard InChI Key: LPMOFQNCPDTOQQ-OALUTQOASA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 393.45Molecular Weight (Monoisotopic): 393.1801AlogP: 1.87#Rotatable Bonds: 6Polar 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: 0.63Aromatic 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 ]