| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4859941
Max Phase: Preclinical
Molecular Formula: C31H34ClF3N6O4
Molecular Weight: 647.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)[nH]c2c(Cl)cc3c(c21)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(N2CCc4ccccc4NC2=O)CC1)C3
Standard InChI: InChI=1S/C31H34ClF3N6O4/c1-2-40-27-22-16-39(17-31(33,34)35)28(43)20(13-19(22)14-23(32)26(27)37-30(40)45)15-25(42)38-10-8-21(9-11-38)41-12-7-18-5-3-4-6-24(18)36-29(41)44/h3-6,14,20-21H,2,7-13,15-17H2,1H3,(H,36,44)(H,37,45)/t20-/m0/s1
Standard InChI Key: BXXAESGGVSTGIH-FQEVSTJZSA-N
Associated Targets(Human)
Calcitonin gene-related peptide type 1 receptor 1509 Activities
Associated Targets(non-human)
Callithrix jacchus 111 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 647.10 | Molecular Weight (Monoisotopic): 646.2282 | AlogP: 4.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.19 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.42 | Np Likeness Score: -0.64 |
References
| 1. Luo G, Jiang XJ, Chen L, Conway CM, Gulianello M, Kostich W, Keavy D, Signor LJ, Chen P, Davis C, Whiterock VJ, Schartman R, Widmann KA, Macor JE, Dubowchik GM.. (2021) Calcitonin gene-related peptide (CGRP) receptor antagonists: Heterocyclic modification of a novel azepinone lead., 43 [PMID:33932522] [10.1016/j.bmcl.2021.128077] |
Source
Source(1):