Standard InChI: InChI=1S/C27H32F3N5O/c1-3-4-9-33-10-12-34(13-11-33)18-21-5-7-22(8-6-21)26(36)32-24-14-23(27(28,29)30)15-25(16-24)35-17-20(2)31-19-35/h5-8,14-17,19H,3-4,9-13,18H2,1-2H3,(H,32,36)
Standard InChI Key: ZOHAMXUZGJBJNY-UHFFFAOYSA-N
Associated Targets(Human)
K562 73714 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HL-60 67320 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
Tyrosine-protein kinase ABL 18331 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Crk-like protein 7 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:
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: 499.58
Molecular Weight (Monoisotopic): 499.2559
AlogP: 5.37
#Rotatable Bonds: 8
Polar Surface Area: 53.40
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 8.41
CX LogP: 4.95
CX LogD: 3.89
Aromatic Rings: 3
Heavy Atoms: 36
QED Weighted: 0.45
Np Likeness Score: -1.74
References
1.Wang X, Xu Z, Feng J, Pan G, He X, Lv M, Chen H, Jiang W, Ji J, Yang M.. (2023) Synthesis and biological evaluation of novel aromatic amide derivatives as potential BCR-ABL inhibitors., 81 [PMID:36681201][10.1016/j.bmcl.2023.129144]
