| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640176
Max Phase: Preclinical
Molecular Formula: C22H26N2O3
Molecular Weight: 366.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCCc2ccc([C@@H](C)[C@]3(C)CC(=O)NC3=O)cc2)cc(C)n1
Standard InChI: InChI=1S/C22H26N2O3/c1-14-11-19(12-15(2)23-14)27-10-9-17-5-7-18(8-6-17)16(3)22(4)13-20(25)24-21(22)26/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,24,25,26)/t16-,22+/m1/s1
Standard InChI Key: ILXZJDWUEGBJIY-ZHRRBRCNSA-N
Associated Targets(Human)
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 193 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 366.46 | Molecular Weight (Monoisotopic): 366.1943 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.42 | CX Basic pKa: 7.98 | CX LogP: 2.87 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -0.03 |
References
| 1. Dubowchik GM, Conway CM, Xin AW.. (2020) Blocking the CGRP Pathway for Acute and Preventive Treatment of Migraine: The Evolution of Success., 63 (13): [PMID:32058712] [10.1021/acs.jmedchem.9b01810] |
Source
Source(1):