ID: ALA354933
Max Phase: Preclinical
Molecular Formula: C24H30N2O5
Molecular Weight: 426.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc([C@@H]2Cc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
Standard InChI: InChI=1S/C24H30N2O5/c1-16(27)31-23-21(17-6-8-19(29-4)9-7-17)15-18-14-20(30-5)10-11-22(18)26(24(23)28)13-12-25(2)3/h6-11,14,21,23H,12-13,15H2,1-5H3/t21-,23+/m0/s1
Standard InChI Key: KZFQZROXVIZCGV-JTHBVZDNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 426.51 | Molecular Weight (Monoisotopic): 426.2155 | AlogP: 2.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.24 | CX LogP: 2.60 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: 0.05 |
| 1. 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] |
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