| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA315809
Max Phase: Preclinical
Molecular Formula: C23H27ClN2O4
Molecular Weight: 430.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
Standard InChI: InChI=1S/C23H27ClN2O4/c1-15(27)30-22-20(16-5-8-19(29-4)9-6-16)14-17-13-18(24)7-10-21(17)26(23(22)28)12-11-25(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3/t20-,22+/m0/s1
Standard InChI Key: DFJKLTLXNZYVRM-RBBKRZOGSA-N
Associated Targets(Human)
CACNA1S Tclin Voltage-gated L-type calcium channel alpha-1S subunit (46 Activities)
Associated Targets(non-human)
Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
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Oryctolagus cuniculus (11301 Activities)
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Rattus norvegicus (775804 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: 430.93 | Molecular Weight (Monoisotopic): 430.1659 | AlogP: 3.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.20 | CX LogP: 3.36 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -0.18 |
References
| 1. Das J, Floyd DM, Kimball SD, Duff KJ, Lago MW, Krapcho J, White RE, Ridgewell RE, Obermeier MT, Moreland S.. (1992) Benzazepinone calcium channel blockers. 5. Effects on antihypertensive activity associated with N1 and aromatic substituents., 35 (14): [PMID:1635059] [10.1021/jm00092a011] |
| 2. Floyd DM, Kimball SD, Krapcho J, Das J, Turk CF, Moquin RV, Lago MW, Duff KJ, Lee VG, White RE.. (1992) Benzazepinone calcium channel blockers. 2. Structure-activity and drug metabolism studies leading to potent antihypertensive agents. Comparison with benzothiazepinones., 35 (4): [PMID:1542102] [10.1021/jm00082a018] |
| 3. Kimball SD, Floyd DM, Das J, Hunt JT, Krapcho J, Rovnyak G, Duff KJ, Lee VG, Moquin RV, Turk CF.. (1992) Benzazepinone calcium channel blockers. 4. Structure-activity overview and intracellular binding site., 35 (4): [PMID:1311765] [10.1021/jm00082a020] |
Source
Source(1):