| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787479
Max Phase: Preclinical
Molecular Formula: C29H35N7O3
Molecular Weight: 529.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CN1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
Standard InChI: InChI=1S/C29H35N7O3/c1-18(2)15-35-17-23-19(7-8-25-22(23)14-30-33-25)13-26(27(35)37)32-28(38)34-11-9-21(10-12-34)36-16-20-5-3-4-6-24(20)31-29(36)39/h3-8,14,18,21,26H,9-13,15-17H2,1-2H3,(H,30,33)(H,31,39)(H,32,38)/t26-/m1/s1
Standard InChI Key: HNAJCJMZZGANMH-AREMUKBSSA-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: 529.65 | Molecular Weight (Monoisotopic): 529.2801 | AlogP: 3.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 1.60 | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.48 | Np Likeness Score: -0.91 |
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):