ID: ALA3656888
Chembl Id: CHEMBL3656888
PubChem CID: 86766510
Max Phase: Preclinical
Molecular Formula: C27H22N4O2
Molecular Weight: 434.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1COc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(CNc2ncccc21)C3
Standard InChI: InChI=1S/C27H22N4O2/c32-25-15-33-24-6-2-1-5-23(24)31(25)14-20-8-7-17-10-18-12-27(13-19(18)11-22(17)30-20)16-29-26-21(27)4-3-9-28-26/h1-11H,12-16H2,(H,28,29)/t27-/m1/s1
Standard InChI Key: NHKORSPDGIRXHE-HHHXNRCGSA-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: 434.50 | Molecular Weight (Monoisotopic): 434.1743 | AlogP: 4.02 | #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: ┄ | CX Basic pKa: 6.87 | CX LogP: 3.40 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -0.51 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
