In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
September 26th, 2005 | 30 | Yes |
Popular Name: DUP-996 DUP-996
Find On: PubMed — Wikipedia — Google
CAS Numbers: 105431-72-9 , [105431-72-9] , [113168-57-3]
1,3-DIHYDRO-1-PHENYL-3,3-BIS(4-PYRIDINYLMETHYL)-2H-INDOL-2-ONE DIHYDROCHLORIDE
1-Phenyl-3,3-bis(pyridin-4-ylmethyl)indolin-2-one
1-Phenyl-3,3-bis(pyridin-4-ylmethyl)indolin-2-one dihydrochloride
105431-72-9; C13780; Linopirdine
105431-72-9; D04741; Linopirdine (USAN/INN)
2H-Indol-2-one, 1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)- [CAS]; CPD000466279; SAM001247076
CPD000466279; 2H-Indol-2-one, 1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)- [CAS]
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.94 | 12.66 | -14.4 | 0 | 4 | 0 | 46 | 391.474 | 5 | ↓ |
Lo Low (pH 4.5-6) | 3.94 | 13.57 | -80.11 | 2 | 4 | 2 | 49 | 393.49 | 5 | ↓ |
Lo Low (pH 4.5-6) | 3.94 | 13.12 | -42.77 | 1 | 4 | 1 | 47 | 392.482 | 5 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1999; .25 water; 2 hydrogen chloride | NIH Clinical Collection via PubChem |
PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1999; SALT: .25 water; 2 hydrogen chloride | NIH Clinical Collection via PubChem |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 10000 | 0.23 | Functional ≤ 10μM |
Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 4500 | 0.25 | Functional ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.23 | Functional ≤ 10μM |
Z50597 | Z50597 | Rattus Norvegicus | 4500 | 0.25 | Functional ≤ 10μM |