| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656890
Max Phase: Preclinical
Molecular Formula: C29H27N5O
Molecular Weight: 461.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ncccc2[C@@]12Cc1cc3ccc(CN4CCNCC4c4ccccc4)nc3cc1C2
Standard InChI: InChI=1S/C29H27N5O/c35-28-29(24-7-4-10-31-27(24)33-28)15-21-13-20-8-9-23(32-25(20)14-22(21)16-29)18-34-12-11-30-17-26(34)19-5-2-1-3-6-19/h1-10,13-14,26,30H,11-12,15-18H2,(H,31,33,35)/t26?,29-/m0/s1
Standard InChI Key: VIQHXAGIJWNLOX-BTMGADRYSA-N
Associated Targets(Human)
Calcitonin gene-related peptide 1 214 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 461.57 | Molecular Weight (Monoisotopic): 461.2216 | AlogP: 3.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.15 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 8.89 | CX LogP: 4.16 | CX LogD: 2.66 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -0.38 |
References
| 1. (2014) CGRP receptor antagonists, |
Source
Source(1):