| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638635
Max Phase: Preclinical
Molecular Formula: C31H35N5O3
Molecular Weight: 525.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc([C@H]2CC[C@@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(Cc3cc(C)n[nH]c3=O)c(C)c2)c1
Standard InChI: InChI=1S/C31H35N5O3/c1-19-7-6-8-23(13-19)26-11-12-27(31(4,5)18-32)36(26)28(37)17-33-29(38)24-10-9-22(20(2)14-24)16-25-15-21(3)34-35-30(25)39/h6-10,13-15,26-27H,11-12,16-17H2,1-5H3,(H,33,38)(H,35,39)/t26-,27+/m1/s1
Standard InChI Key: LHCOLCAUMRHKNE-SXOMAYOGSA-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: 525.65 | Molecular Weight (Monoisotopic): 525.2740 | AlogP: 4.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.97 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.48 | Np Likeness Score: -1.10 |
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):