| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644508
Max Phase: Preclinical
Molecular Formula: C36H47ClF3N7O3
Molecular Weight: 718.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
Standard InChI: InChI=1S/C36H47ClF3N7O3/c1-43-16-18-44(19-17-43)27-7-13-46(14-8-27)34(49)26(20-24-21-29(36(38,39)40)33(41)30(37)22-24)23-32(48)45-11-9-28(10-12-45)47-15-6-25-4-2-3-5-31(25)42-35(47)50/h2-5,21-22,26-28H,6-20,23,41H2,1H3,(H,42,50)/t26-/m0/s1
Standard InChI Key: ICNUFHZEIOFOEN-SANMLTNESA-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: 718.27 | Molecular Weight (Monoisotopic): 717.3381 | AlogP: 4.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.10 | CX Basic pKa: 8.18 | CX LogP: 2.73 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.40 | Np Likeness Score: -0.79 |
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):