| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA155836
Max Phase: Preclinical
Molecular Formula: C32H29NO5
Molecular Weight: 507.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
Standard InChI: InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)
Standard InChI Key: GHBCIXGRCZIPNQ-UHFFFAOYSA-N
Associated Targets(Human)
AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 Activities)
Associated Targets(non-human)
Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Agtr1 Type-1A angiotensin II receptor (520 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 507.59 | Molecular Weight (Monoisotopic): 507.2046 | AlogP: 5.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.70 | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 2.49 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -0.17 |
References
| 1. Klutchko S, Hamby JM, Hodges JC. (1994) Tetrahydroisoquinoline derivatives with AT2-specific angiotensin II reception binding inhibitory activity, 4 (1): [10.1016/S0960-894X(01)81122-7] |
| 2. Klutchko S, Hamby JM, Hodges JC. (1994) Tetrahydroisoquinoline derivatives with AT2-specific angiotensin II reception binding inhibitory activity, 4 (1): [10.1016/S0960-894X(01)81122-7] |
| 3. Juillerat-Jeanneret L.. (2020) The Other Angiotensin II Receptor: AT2R as a Therapeutic Target., 63 (5): [PMID:32030982] [10.1021/acs.jmedchem.9b01780] |
| 4. Wannberg J,Gising J,Lindman J,Salander J,Gutiérrez-de-Terán H,Ablahad H,Hamid S,Grönbladh A,Spizzo I,Gaspari TA,Widdop RE,Hallberg A,Backlund M,Leśniak A,Hallberg M,Larhed M. (2021) N-(Methyloxycarbonyl)thiophene sulfonamides as high affinity AT2 receptor ligands., 29 [PMID:33309749] [10.1016/j.bmc.2020.115859] |
Source
Source(1):