ID: ALA3656904
Chembl Id: CHEMBL3656904
PubChem CID: 86766523
Max Phase: Preclinical
Molecular Formula: C26H29N5O2
Molecular Weight: 443.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1C(=O)NC(=O)C12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2
Standard InChI: InChI=1S/C26H29N5O2/c1-17-24(32)29-25(33)26(17)12-20-10-19-2-3-22(28-23(19)11-21(20)13-26)15-30-7-4-18(5-8-30)14-31-9-6-27-16-31/h2-3,6,9-11,16-18H,4-5,7-8,12-15H2,1H3,(H,29,32,33)
Standard InChI Key: MRLCCWVCTWOEIB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 443.55 | Molecular Weight (Monoisotopic): 443.2321 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.12 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.69 | CX Basic pKa: 8.53 | CX LogP: 2.39 | CX LogD: 1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -0.69 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
