| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3638032
Max Phase: Preclinical
Molecular Formula: C17H18N4O5
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1
Standard InChI: InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3/t14-/m0/s1
Standard InChI Key: LYFZEFDZKPJBJK-AWEZNQCLSA-N
Associated Targets(non-human)
Voltage-dependent L-type calcium channel subunit alpha-1C 242 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 358.35 | Molecular Weight (Monoisotopic): 358.1277 | AlogP: 2.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.10 |
References
| 1. IC50 data for the L-type calcium channel extracted from a set of literature articles, |
Source
Source(1):