ID: ALA348940
Max Phase: Preclinical
Molecular Formula: C23H27ClN2O4
Molecular Weight: 430.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1[C@@H]1Cc2cc(Cl)ccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C23H27ClN2O4/c1-15(27)30-22-19(18-7-5-6-8-21(18)29-4)14-16-13-17(24)9-10-20(16)26(23(22)28)12-11-25(2)3/h5-10,13,19,22H,11-12,14H2,1-4H3/t19-,22+/m0/s1
Standard InChI Key: NWNGXIVUVIPBLD-SIKLNZKXSA-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: 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: -0.15 |
| 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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