ID: ALA3656901
Chembl Id: CHEMBL3656901
PubChem CID: 86766520
Max Phase: Preclinical
Molecular Formula: C31H28N4O2
Molecular Weight: 488.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ncccc2C12Cc1cc3ccc(CN4CCC5(CC4)OCc4ccccc45)nc3cc1C2
Standard InChI: InChI=1S/C31H28N4O2/c36-29-30(26-6-3-11-32-28(26)34-29)16-22-14-20-7-8-24(33-27(20)15-23(22)17-30)18-35-12-9-31(10-13-35)25-5-2-1-4-21(25)19-37-31/h1-8,11,14-15H,9-10,12-13,16-19H2,(H,32,34,36)
Standard InChI Key: BYSHUMWQWHSPMZ-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: 488.59 | Molecular Weight (Monoisotopic): 488.2212 | AlogP: 4.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.75 | CX Basic pKa: 8.45 | CX LogP: 4.27 | CX LogD: 3.19 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: -0.30 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
