ID: ALA3656897
Chembl Id: CHEMBL3656897
PubChem CID: 86766518
Max Phase: Preclinical
Molecular Formula: C26H27N5O
Molecular Weight: 425.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CC2CN(Cc3ccc4cc5c(cc4n3)CC3(C5)C(=O)Nc4ncccc43)CC2C1
Standard InChI: InChI=1S/C26H27N5O/c1-30-11-19-13-31(14-20(19)12-30)15-21-5-4-16-7-17-9-26(10-18(17)8-23(16)28-21)22-3-2-6-27-24(22)29-25(26)32/h2-8,19-20H,9-15H2,1H3,(H,27,29,32)
Standard InChI Key: ZWDXVXXJCSEOJC-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: 425.54 | Molecular Weight (Monoisotopic): 425.2216 | AlogP: 2.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.75 | CX Basic pKa: 9.61 | CX LogP: 2.48 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.68 | Np Likeness Score: -0.29 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
