| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649671
Max Phase: Preclinical
Molecular Formula: C34H35N7O5
Molecular Weight: 621.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C[C@H]2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCN(C)C2=O)cc2cn[nH]c12
Standard InChI: InChI=1S/C34H35N7O5/c1-20-10-22(11-24-19-37-40-29(20)24)13-27-32(43)41(2)5-7-46-9-8-45-6-3-4-21-12-26-30(36-17-21)39-33(44)34(26)15-23-14-25(31(42)38-27)18-35-28(23)16-34/h3-4,10-12,14,17-19,27H,5-9,13,15-16H2,1-2H3,(H,37,40)(H,38,42)(H,36,39,44)/b4-3+/t27-,34+/m1/s1
Standard InChI Key: SKPSTNHVXHTZKY-KCZNNWAOSA-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: 621.70 | Molecular Weight (Monoisotopic): 621.2700 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 151.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 4.50 | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.31 | Np Likeness Score: 0.08 |
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):