ID: ALA3656902
Chembl Id: CHEMBL3656902
PubChem CID: 86766521
Max Phase: Preclinical
Molecular Formula: C29H31N3O2
Molecular Weight: 453.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1C(=O)NC(=O)C12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2
Standard InChI: InChI=1S/C29H31N3O2/c1-19-27(33)31-28(34)29(19)16-23-14-22-7-8-25(30-26(22)15-24(23)17-29)18-32-11-9-21(10-12-32)13-20-5-3-2-4-6-20/h2-8,14-15,19,21H,9-13,16-18H2,1H3,(H,31,33,34)
Standard InChI Key: WQFCJGGOCKSKQC-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: 453.59 | Molecular Weight (Monoisotopic): 453.2416 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.30 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.69 | CX Basic pKa: 8.67 | CX LogP: 4.73 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -0.26 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
