| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656900
Max Phase: Preclinical
Molecular Formula: C32H28N4O3
Molecular Weight: 516.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC2(CCN(Cc3ccc4cc5c(cc4n3)CC3(C5)C(=O)Nc4ncccc43)CC2)Oc2ccccc21
Standard InChI: InChI=1S/C32H28N4O3/c37-27-18-31(39-28-6-2-1-4-24(27)28)9-12-36(13-10-31)19-23-8-7-20-14-21-16-32(17-22(21)15-26(20)34-23)25-5-3-11-33-29(25)35-30(32)38/h1-8,11,14-15H,9-10,12-13,16-19H2,(H,33,35,38)
Standard InChI Key: ZBVCNPULWSAJJD-UHFFFAOYSA-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: 516.60 | Molecular Weight (Monoisotopic): 516.2161 | AlogP: 4.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 7.26 | CX LogP: 3.98 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: -0.33 |
References
| 1. (2014) CGRP receptor antagonists, |
Source
Source(1):