| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649325
Max Phase: Preclinical
Molecular Formula: C27H29N5O2
Molecular Weight: 455.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(CNC(=O)c2ccc([C@@H](C)[C@@]3(C)C(=O)Nc4ncccc43)cn2)cc(C2CCC2)n1
Standard InChI: InChI=1S/C27H29N5O2/c1-16-12-18(13-23(31-16)19-6-4-7-19)14-30-25(33)22-10-9-20(15-29-22)17(2)27(3)21-8-5-11-28-24(21)32-26(27)34/h5,8-13,15,17,19H,4,6-7,14H2,1-3H3,(H,30,33)(H,28,32,34)/t17-,27-/m1/s1
Standard InChI Key: UNADRFHKZYLGHK-XGCWNURASA-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: 455.56 | Molecular Weight (Monoisotopic): 455.2321 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 6.03 | CX LogP: 3.65 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.57 | Np Likeness Score: -0.64 |
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):