Standard InChI: InChI=1S/C24H30ClN5O2/c1-28(2)10-3-11-29-12-14-30(15-13-29)17-23(31)26-20-7-4-18(5-8-20)24-27-21-16-19(25)6-9-22(21)32-24/h4-9,16H,3,10-15,17H2,1-2H3,(H,26,31)
Standard InChI Key: QCZSJSGSRLHLGG-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HepG2 196354 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HT-29 80576 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
Cytochrome P450 1A 45 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
C6 2371 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
NIH3T3 5395 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: Unknown
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: 455.99
Molecular Weight (Monoisotopic): 455.2088
AlogP: 3.66
#Rotatable Bonds: 8
Polar Surface Area: 64.85
Molecular Species: BASE
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.97
CX Basic pKa: 9.40
CX LogP: 3.00
CX LogD: 0.99
Aromatic Rings: 3
Heavy Atoms: 32
QED Weighted: 0.56
Np Likeness Score: -2.06
References
1.Osmaniye D,Korkut Çelikateş B,Sağlık BN,Levent S,Acar Çevik U,Kaya Çavuşoğlu B,Ilgın S,Özkay Y,Kaplancıklı ZA. (2021) Synthesis of some new benzoxazole derivatives and investigation of their anticancer activities., 210 [PMID:33183865][10.1016/j.ejmech.2020.112979]
