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.
DNDI1417118 ID: ALA1623092
Chembl Id: CHEMBL1623092
PubChem CID: 686073
Max Phase: Preclinical
Molecular Formula: C14H13Cl2NO
Molecular Weight: 282.17
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: DNDI1417118 | 2-amino-1,1-bis(4-chlorophenyl)ethanol|CBMicro_038515|Oprea1_579125|Oprea1_795034|SCHEMBL243249|CHEMBL1623092|DTXSID10350689|NEBLOWDPQKVZJW-UHFFFAOYSA-N|DNDI1417118|BIM-0038602.P001|2-Amino-1,1-bis-(4-chloro-phenyl)-ethanol|SR-01000527395|SR-01000527395-1
Canonical SMILES: NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H13Cl2NO/c15-12-5-1-10(2-6-12)14(18,9-17)11-3-7-13(16)8-4-11/h1-8,18H,9,17H2
Standard InChI Key: NEBLOWDPQKVZJW-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 282.17Molecular Weight (Monoisotopic): 281.0374AlogP: 3.19#Rotatable Bonds: 3Polar Surface Area: 46.25Molecular Species: BASEHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.98CX Basic pKa: 9.03CX LogP: 3.19CX LogD: 1.56Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.91Np Likeness Score: -0.49
References 1. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269 ] 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361 ] 3. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy,