ID: ALA2105033
Chembl Id: CHEMBL2105033
Cas Number: 116476-16-5
PubChem CID: 9852564
Max Phase: Phase
Molecular Formula: C29H32N2O6S
Molecular Weight: 536.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OCO3)c([C@@H]2Sc3ccccc3N(C)C2=O)c1
Standard InChI: InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3/t28-/m0/s1
Standard InChI Key: RKXVEXUAWGRFNP-NDEPHWFRSA-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: Yes | 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: 536.65 | Molecular Weight (Monoisotopic): 536.1981 | AlogP: 5.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 69.70 | Molecular Species: BASE | HBA: 8 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.81 | CX LogP: 4.06 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -0.70 |
| 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):
