| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643006
Max Phase: Preclinical
Molecular Formula: C36H44FN5O4
Molecular Weight: 629.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)C[C@@H]4F)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
Standard InChI: InChI=1S/C36H44FN5O4/c1-23(2)31-10-11-32(40-39-31)25-6-8-29(9-7-25)46-34-19-26(4-5-27(34)21-42-20-24(3)18-35(42)43)36(44)38-33-12-15-41(22-30(33)37)28-13-16-45-17-14-28/h4-11,19,23-24,28,30,33H,12-18,20-22H2,1-3H3,(H,38,44)/t24-,30-,33+/m0/s1
Standard InChI Key: OCUJZNSQSAMOBQ-MYHCNICMSA-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: 629.78 | Molecular Weight (Monoisotopic): 629.3377 | AlogP: 5.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.79 | CX LogP: 3.71 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.32 | Np Likeness Score: -0.85 |
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):