| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643140
Max Phase: Preclinical
Molecular Formula: C31H31F2N5O4
Molecular Weight: 575.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Oc2c(C)cc(C(=O)N[C@H]3C[C@@]4(c5ccc(F)cc5C)CC[C@H](C(C)(C)C#N)N4C3=O)cc2F)c(=O)[nH]n1
Standard InChI: InChI=1S/C31H31F2N5O4/c1-16-11-20(32)6-7-21(16)31-9-8-25(30(4,5)15-34)38(31)29(41)23(14-31)35-27(39)19-10-17(2)26(22(33)13-19)42-24-12-18(3)36-37-28(24)40/h6-7,10-13,23,25H,8-9,14H2,1-5H3,(H,35,39)(H,37,40)/t23-,25+,31+/m0/s1
Standard InChI Key: AMDUPVQLAGRNKD-XXYDJGGASA-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: 575.62 | Molecular Weight (Monoisotopic): 575.2344 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.44 | Np Likeness Score: -0.83 |
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):