ID: ALA3656893
Chembl Id: CHEMBL3656893
PubChem CID: 86766514
Max Phase: Preclinical
Molecular Formula: C34H33N5O2
Molecular Weight: 543.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC2(CCCC2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)[C@@H]1Cc1ccccc1
Standard InChI: InChI=1S/C34H33N5O2/c40-31-29(15-22-7-2-1-3-8-22)39(21-33(38-31)12-4-5-13-33)20-26-11-10-23-16-24-18-34(19-25(24)17-28(23)36-26)27-9-6-14-35-30(27)37-32(34)41/h1-3,6-11,14,16-17,29H,4-5,12-13,15,18-21H2,(H,38,40)(H,35,37,41)/t29-,34+/m1/s1
Standard InChI Key: FOJKIJVGVRNVIS-SJHOIFEDSA-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: 543.67 | Molecular Weight (Monoisotopic): 543.2634 | AlogP: 4.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 7.47 | CX LogP: 5.14 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.40 | Np Likeness Score: 0.09 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
