| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4277649
Max Phase: Preclinical
Molecular Formula: C31H41BrN2O5
Molecular Weight: 601.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OCCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
Standard InChI: InChI=1S/C31H41BrN2O5/c1-19-25(28(36)38-15-12-20-10-13-34(14-11-20)29(37)39-30(2,3)4)26(21-8-7-9-22(32)16-21)27-23(33-19)17-31(5,6)18-24(27)35/h7-9,16,20,26,33H,10-15,17-18H2,1-6H3
Standard InChI Key: HXQGZTZNMFQCIP-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: 601.58 | Molecular Weight (Monoisotopic): 600.2199 | AlogP: 6.63 | #Rotatable Bonds: 5 |
| 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: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -0.96 |
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):