Standard InChI: InChI=1S/C26H22ClF3N4O2/c1-12-5-4-6-16(27)20(12)33-25-32-19-10-14(22-15(21(19)34-25)11-26(2,3)36-22)24(35)31-18-9-13(23(29)30)7-8-17(18)28/h4-10,23H,11H2,1-3H3,(H,31,35)(H2,32,33,34)
Standard InChI Key: BINMTHFSOVKPHG-UHFFFAOYSA-N
Associated Targets(Human)
Prostaglandin E synthase 3082 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cytochrome P450 1A2 26471 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cytochrome P450 2D6 33882 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cytochrome P450 3A4 53859 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cytochrome P450 2C9 32119 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cytochrome P450 2C19 29246 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HERG 29587 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cytochrome c oxidase subunit 1 42 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cytochrome c oxidase subunit 2 250 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Prostaglandin E synthase 2 329 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Prostaglandin E synthase 3 11 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Hematopoietic prostaglandin D synthase 658 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Prostaglandin I2 synthase 104 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Thromboxane-A synthase 3355 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cytosolic phospholipase A2 785 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Prostaglandin E synthase 86 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: 514.94
Molecular Weight (Monoisotopic): 514.1383
AlogP: 7.31
#Rotatable Bonds: 5
Polar Surface Area: 79.04
Molecular Species: NEUTRAL
HBA: 4
HBD: 3
#RO5 Violations: 2
HBA (Lipinski): 6
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.42
CX Basic pKa: 6.94
CX LogP: 6.70
CX LogD: 6.58
Aromatic Rings: 4
Heavy Atoms: 36
QED Weighted: 0.26
Np Likeness Score: -1.23
References
1.Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.. (2018) Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2., 28 (7):[PMID:29519738][10.1016/j.bmcl.2018.02.048]