| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4281398
Max Phase: Preclinical
Molecular Formula: C29H37BrN2O5
Molecular Weight: 573.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
Standard InChI: InChI=1S/C29H37BrN2O5/c1-17-23(26(34)36-20-10-12-32(13-11-20)27(35)37-28(2,3)4)24(18-8-7-9-19(30)14-18)25-21(31-17)15-29(5,6)16-22(25)33/h7-9,14,20,24,31H,10-13,15-16H2,1-6H3
Standard InChI Key: USRDAEIFSGBTJG-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: 573.53 | Molecular Weight (Monoisotopic): 572.1886 | AlogP: 6.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: -0.98 |
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):