| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4279968
Max Phase: Preclinical
Molecular Formula: C26H30N2O3
Molecular Weight: 418.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2cccc(C#N)c2)C2=C(CC(C)(C)CC2=O)N1
Standard InChI: InChI=1S/C26H30N2O3/c1-16-22(25(30)31-19-10-5-4-6-11-19)23(18-9-7-8-17(12-18)15-27)24-20(28-16)13-26(2,3)14-21(24)29/h7-9,12,19,23,28H,4-6,10-11,13-14H2,1-3H3
Standard InChI Key: DUHMGVCDFXYYIE-UHFFFAOYSA-N
Associated Targets(Human)
NOTCH1 Tchem Neurogenic locus notch homolog protein 1 (161 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: 418.54 | Molecular Weight (Monoisotopic): 418.2256 | AlogP: 5.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -0.89 |
References
| 1. Gómez-Galeno JE, Hurtado C, Cheng J, Yardimci C, Mercola M, Cashman JR.. (2018) b-Annulated 1,4-dihydropyridines as Notch inhibitors., 28 (20): [PMID:30201292] [10.1016/j.bmcl.2018.09.002] |
Source
Source(1):