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N-hydroxy-3-(1-((3S,5S)-5-(hydroxymethyl)-1-phenethylpyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl)benzamide ID: ALA3792705
Chembl Id: CHEMBL3792705
PubChem CID: 137175012
Max Phase: Preclinical
Molecular Formula: C22H25N5O3
Molecular Weight: 407.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NO)c1cccc(-c2cn([C@H]3C[C@@H](CO)N(CCc4ccccc4)C3)nn2)c1
Standard InChI: InChI=1S/C22H25N5O3/c28-15-20-12-19(13-26(20)10-9-16-5-2-1-3-6-16)27-14-21(23-25-27)17-7-4-8-18(11-17)22(29)24-30/h1-8,11,14,19-20,28,30H,9-10,12-13,15H2,(H,24,29)/t19-,20-/m0/s1
Standard InChI Key: LIMXAXNNYRTMIA-PMACEKPBSA-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: 407.47Molecular Weight (Monoisotopic): 407.1957AlogP: 1.91#Rotatable Bonds: 7Polar Surface Area: 103.51Molecular Species: BASEHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.73CX Basic pKa: 9.34CX LogP: 1.64CX LogD: 0.60Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.41Np Likeness Score: -1.07
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 ]