| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3770508
Max Phase: Preclinical
Molecular Formula: C33H43BrN6O2
Molecular Weight: 635.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc(Br)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
Standard InChI: InChI=1S/C33H43BrN6O2/c1-23-19-24(20-27-22-35-37-31(23)27)21-30(32(41)39-17-11-29(12-18-39)38-13-3-2-4-14-38)36-33(42)40-15-9-26(10-16-40)25-5-7-28(34)8-6-25/h5-8,19-20,22,26,29-30H,2-4,9-18,21H2,1H3,(H,35,37)(H,36,42)/t30-/m1/s1
Standard InChI Key: IBIOULQJGDPRET-SSEXGKCCSA-N
Associated Targets(Human)
Calcitonin gene-related peptide 1 214 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 635.65 | Molecular Weight (Monoisotopic): 634.2631 | AlogP: 5.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.57 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 9.62 | CX LogP: 4.40 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.37 | Np Likeness Score: -1.13 |
References
| 1. Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.. (2016) Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines., 26 (4): [PMID:26832218] [10.1016/j.bmcl.2016.01.026] |
Source
Source(1):