ID: ALA3656905
Chembl Id: CHEMBL3656905
PubChem CID: 86766524
Max Phase: Preclinical
Molecular Formula: C30H25N5O
Molecular Weight: 471.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ncccc2C12Cc1cc3ccc(CN4CCc5c([nH]c6ccccc56)C4)nc3cc1C2
Standard InChI: InChI=1S/C30H25N5O/c36-29-30(24-5-3-10-31-28(24)34-29)14-19-12-18-7-8-21(32-26(18)13-20(19)15-30)16-35-11-9-23-22-4-1-2-6-25(22)33-27(23)17-35/h1-8,10,12-13,33H,9,11,14-17H2,(H,31,34,36)
Standard InChI Key: JALAUDYZJYMINL-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: 471.56 | Molecular Weight (Monoisotopic): 471.2059 | AlogP: 4.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.75 | CX Basic pKa: 6.00 | CX LogP: 4.69 | CX LogD: 4.68 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: -0.39 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
