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IMARIKIREN
ID: ALA3990145
Max Phase: Phase
Molecular Formula: C27H41N5O4
Molecular Weight: 499.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
Standard InChI: InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
Standard InChI Key: RHIBAIKQWJNESW-YADHBBJMSA-N
Associated Targets(Human)
Renin 5251 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Renin 163 Activities
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Renin 3 Activities
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Cynomolgus monkey 4946 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: Yes | 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: 499.66 | Molecular Weight (Monoisotopic): 499.3159 | AlogP: 2.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.93 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.85 | CX LogP: 1.84 | CX LogD: 0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: -1.42 |
References
| 1. Tokuhara H, Imaeda Y, Fukase Y, Iwanaga K, Taya N, Watanabe K, Kanagawa R, Matsuda K, Kajimoto Y, Kusumoto K, Kondo M, Snell G, Behnke CA, Kuroita T.. (2018) Discovery of benzimidazole derivatives as orally active renin inhibitors: Optimization of 3,5-disubstituted piperidine to improve pharmacokinetic profile., 26 (12): [PMID:29754833] [10.1016/j.bmc.2018.04.051] |
Source
Source(1):