| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2260195
Max Phase: Preclinical
Molecular Formula: C28H22N4
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc3ncn(Cc4ccc(-c5ccccc5)cc4)c3c2)nc2ccccc21
Standard InChI: InChI=1S/C28H22N4/c1-31-26-10-6-5-9-25(26)30-28(31)23-15-16-24-27(17-23)32(19-29-24)18-20-11-13-22(14-12-20)21-7-3-2-4-8-21/h2-17,19H,18H2,1H3
Standard InChI Key: NGACEHLABIFECX-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma 15191 Activities
Associated Targets(non-human)
Type-1A angiotensin II receptor 520 Activities
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3T3-L1 3664 Activities
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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 |
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Properties
| Molecular Weight: 414.51 | Molecular Weight (Monoisotopic): 414.1844 | AlogP: 6.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.26 | CX LogP: 6.39 | CX LogD: 6.39 |
| Aromatic Rings: 6 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -1.17 |
References
| 1. Mizuno CS, Chittiboyina AG, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan VT, Avery MA. (2009) Design, synthesis, and docking studies of telmisartan analogs for the treatment of metabolic syndrome, 18 (8): [10.1007/s00044-008-9153-9] |
Source
Source(1):