ID: ALA3656899
Chembl Id: CHEMBL3656899
PubChem CID: 46916864
Max Phase: Preclinical
Molecular Formula: C28H30N4O2
Molecular Weight: 454.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)NC(=O)C12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2
Standard InChI: InChI=1S/C28H30N4O2/c1-31-27(34)30-26(33)28(31)16-22-14-21-7-8-24(29-25(21)15-23(22)17-28)18-32-11-9-20(10-12-32)13-19-5-3-2-4-6-19/h2-8,14-15,20H,9-13,16-18H2,1H3,(H,30,33,34)
Standard InChI Key: BJHAYZOULIGDKJ-UHFFFAOYSA-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: No | 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: 454.57 | Molecular Weight (Monoisotopic): 454.2369 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.54 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.52 | CX Basic pKa: 8.60 | CX LogP: 3.72 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -0.57 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
