Standard InChI: InChI=1S/C20H20ClF3N2O3/c1-19(2,3)16(26-17(28)14-10-12(21)7-8-15(14)27)18(29)25-13-6-4-5-11(9-13)20(22,23)24/h4-10,16,27H,1-3H3,(H,25,29)(H,26,28)/t16-/m1/s1
Standard InChI Key: BLSAEMJLBUGXBF-MRXNPFEDSA-N
Associated Targets(Human)
G-361 890 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HOS 906 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HCT-116 91556 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HeLa 62764 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
MCF7 126967 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
K562 73714 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: 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
Properties
Molecular Weight: 428.84
Molecular Weight (Monoisotopic): 428.1115
AlogP: 4.85
#Rotatable Bonds: 4
Polar Surface Area: 78.43
Molecular Species: NEUTRAL
HBA: 3
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.66
CX Basic pKa:
CX LogP: 5.62
CX LogD: 5.43
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.65
Np Likeness Score: -1.05
References
1.Imramovský A, Jorda R, Pauk K, Rezníčková E, Dušek J, Hanusek J, Kryštof V.. (2013) Substituted 2-hydroxy-N-(arylalkyl)benzamides induce apoptosis in cancer cell lines., 68 [PMID:23981532][10.1016/j.ejmech.2013.08.009]
