ID: ALA2107463
Chembl Id: CHEMBL2107463
Cas Number: 173324-94-2
PubChem CID: 148166
Max Phase: Phase
Molecular Formula: C24H35NO3
Molecular Weight: 385.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1
Standard InChI: InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3
Standard InChI Key: DMEPDNFRHUGNPT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 385.55 | Molecular Weight (Monoisotopic): 385.2617 | AlogP: 4.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.77 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.53 | CX Basic pKa: 8.74 | CX LogP: 5.14 | CX LogD: 3.78 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -0.33 |
| 1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 2. IC50 data for the L-type calcium channel extracted from a set of literature articles, |
Source(2):
