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ID: ALA7641
Max Phase: Preclinical
Molecular Formula: C25H24N6
Molecular Weight: 408.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C25H24N6/c1-2-3-12-24-26-22-10-6-7-11-23(22)31(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-27-29-30-28-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,27,28,29,30)
Standard InChI Key: IFVAHIKNRDQTNV-UHFFFAOYSA-N
Associated Targets(Human)
AGTR1 Tclin Angiotensin II receptor (1039 Activities)
Associated Targets(non-human)
Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)
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Rattus norvegicus (775804 Activities)
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Agtr1b Angiotensin II receptor (1735 Activities)
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AGTR1 Angiotensin II type 1a (AT-1a) receptor (1700 Activities)
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AGTR1 Angiotensin II type 1a (AT-1a) receptor (440 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 |
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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: 408.51 | Molecular Weight (Monoisotopic): 408.2062 | AlogP: 5.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.28 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.85 | CX Basic pKa: 5.71 | CX LogP: 6.15 | CX LogD: 5.33 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.32 |
References
| 1. Gibson K, Wood R, Oldham A, Major J. (1993) The synthesis of heterosubstituted benzimidazole derivatives with potent angiotensin II antagonist activity, 3 (6): [10.1016/S0960-894X(00)80279-6] |
| 2. Kubo K, Inada Y, Kohara Y, Sugiura Y, Ojima M, Itoh K, Furukawa Y, Nishikawa K, Naka T.. (1993) Nonpeptide angiotensin II receptor antagonists. Synthesis and biological activity of benzimidazoles., 36 (12): [PMID:8510105] [10.1021/jm00064a011] |
| 3. Ashton WT, Cantone CL, Chang LL, Hutchins SM, Strelitz RA, MacCoss M, Chang RS, Lotti VJ, Faust KA, Chen TB.. (1993) Nonpeptide angiotensin II antagonists derived from 4H-1,2,4-triazoles and 3H-imidazo[1,2-b][1,2,4]triazoles., 36 (5): [PMID:8496939] [10.1021/jm00057a009] |
| 4. Thomas AP, Allott CP, Gibson KH, Major JS, Masek BB, Oldham AA, Ratcliffe AH, Roberts DA, Russell ST, Thomason DA.. (1992) New nonpeptide angiotensin II receptor antagonists. 1. Synthesis, biological properties, and structure-activity relationships of 2-alkyl benzimidazole derivatives., 35 (5): [PMID:1548677] [10.1021/jm00083a011] |
| 5. Jain A, Chaturvedi SC. (2010) QSAR modeling of some substituted benzimidazole as Angotensin II AT1 receptor antagonist, 19 (2): [10.1007/s00044-009-9182-z] |
Source
Source(1):