| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792127
Max Phase: Preclinical
Molecular Formula: C30H36N8O3
Molecular Weight: 556.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(C2CCNCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
Standard InChI: InChI=1S/C30H36N8O3/c39-28-27(15-19-5-6-26-23(16-32-35-26)24(19)18-37(28)21-7-11-31-12-8-21)34-29(40)36-13-9-22(10-14-36)38-17-20-3-1-2-4-25(20)33-30(38)41/h1-6,16,21-22,27,31H,7-15,17-18H2,(H,32,35)(H,33,41)(H,34,40)/t27-/m1/s1
Standard InChI Key: OQBRHJIDAIJRCV-HHHXNRCGSA-N
Associated Targets(Human)
Calcitonin gene-related peptide type 1 receptor 1509 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: 556.67 | Molecular Weight (Monoisotopic): 556.2910 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.70 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 10.02 | CX LogP: 0.19 | CX LogD: -2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.39 | Np Likeness Score: -0.79 |
References
| 1. Mercer SE,Chaturvedula PV,Conway CM,Cook DA,Davis CD,Pin SS,Macci R,Schartman R,Signor LJ,Widmann KA,Whiterock VJ,Chen P,Xu C,Herbst JJ,Kostich WA,Thalody G,Macor JE,Dubowchik GM. (2021) Azepino-indazoles as calcitonin gene-related peptide (CGRP) receptor antagonists., 31 [PMID:33096162] [10.1016/j.bmcl.2020.127624] |
Source
Source(1):