| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3769822
Max Phase: Preclinical
Molecular Formula: C33H44N6O2
Molecular Weight: 556.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccccc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
Standard InChI: InChI=1S/C33H44N6O2/c1-24-20-25(21-28-23-34-36-31(24)28)22-30(32(40)38-18-12-29(13-19-38)37-14-6-3-7-15-37)35-33(41)39-16-10-27(11-17-39)26-8-4-2-5-9-26/h2,4-5,8-9,20-21,23,27,29-30H,3,6-7,10-19,22H2,1H3,(H,34,36)(H,35,41)/t30-/m1/s1
Standard InChI Key: ZOLIZNHAKPNRDO-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: 556.76 | Molecular Weight (Monoisotopic): 556.3526 | AlogP: 4.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.57 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 9.62 | CX LogP: 3.64 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.45 | Np Likeness Score: -1.10 |
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):