(2,3-dihydro-1H-inden-1-yl)(5'-fluoro-2',4-dihydroxy-3',5-dinitrobiphenyl-3-yl)methanone

ID: ALA2017129

Chembl Id: CHEMBL2017129

PubChem CID: 16093559

Max Phase: Preclinical

Molecular Formula: C22H15FN2O7

Molecular Weight: 438.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21

Standard InChI:  InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2

Standard InChI Key:  BQHKHXCLONFLRD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(Human)

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPIL1 Tbio Peptidyl-prolyl cis-trans isomerase-like 1 (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPIA Tclin Cyclophilin A (674 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPIB Tchem Cyclophilin B (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPIC Tbio Peptidyl-prolyl cis-trans isomerase C (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPID Tchem Peptidyl-prolyl cis-trans isomerase D (111 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: 438.37Molecular Weight (Monoisotopic): 438.0863AlogP: 4.63#Rotatable Bonds: 5
Polar Surface Area: 143.81Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 5.99CX Basic pKa: CX LogP: 5.67CX LogD: 3.57
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.34Np Likeness Score: -0.46

References

1. Liu C, Jin J, Chen L, Zhou J, Chen X, Fu D, Song H, Xu B..  (2012)  Synthesis and biological evaluation of novel human Pin1 inhibitors with benzophenone skeleton.,  20  (9): [PMID:22459212] [10.1016/j.bmc.2012.03.005]
2. Dunyak BM, Gestwicki JE..  (2016)  Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds.,  59  (21): [PMID:27409354] [10.1021/acs.jmedchem.6b00411]

Source