| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647045
Max Phase: Preclinical
Molecular Formula: C36H43N7O2
Molecular Weight: 605.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(C)(C)c1cc(-c2cc(N3CCC(N4CC(=O)Nc5ccccc5C4)CC3)ncc2N(C)c2cc(C)nc(C)c2)ccn1
Standard InChI: InChI=1S/C36H43N7O2/c1-24-17-29(18-25(2)39-24)41(5)32-21-38-34(20-30(32)26-11-14-37-33(19-26)36(3,4)45-6)42-15-12-28(13-16-42)43-22-27-9-7-8-10-31(27)40-35(44)23-43/h7-11,14,17-21,28H,12-13,15-16,22-23H2,1-6H3,(H,40,44)
Standard InChI Key: KHYFGYPWDCLESN-UHFFFAOYSA-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: 605.79 | Molecular Weight (Monoisotopic): 605.3478 | AlogP: 6.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.72 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 8.84 | CX LogP: 4.25 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.27 | Np Likeness Score: -0.76 |
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):