| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3436048
Max Phase: Preclinical
Molecular Formula: C23H31N3O7
Molecular Weight: 311.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)[C@@H](C)N.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C19H25N3O.C4H6O6/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17;5-1(3(7)8)2(6)4(9)10/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;/m1./s1
Standard InChI Key: UKFWRCBTXJZERY-PKLMIRHRSA-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: 311.43 | Molecular Weight (Monoisotopic): 311.1998 | AlogP: 3.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.22 | CX LogP: 2.99 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -0.90 |
References
| 1. Wiśniowska B, Mendyk A, Fijorek K, Glinka A, Polak S.. (2012) Predictive model for L-type channel inhibition: multichannel block in QT prolongation risk assessment., 32 [PMID:22761000] [10.1002/jat.2784] |
Source
Source(1):