ID: ALA3656898
Chembl Id: CHEMBL3656898
PubChem CID: 16743230
Max Phase: Preclinical
Molecular Formula: C26H25N5O3
Molecular Weight: 455.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)NC(=O)C12Cc1cc3ccc(CN4C(=O)C(C)(C)Nc5ccccc54)nc3cc1C2
Standard InChI: InChI=1S/C26H25N5O3/c1-25(2)23(33)31(21-7-5-4-6-19(21)29-25)14-18-9-8-15-10-16-12-26(13-17(16)11-20(15)27-18)22(32)28-24(34)30(26)3/h4-11,29H,12-14H2,1-3H3,(H,28,32,34)
Standard InChI Key: GTNOYYBFJLEGKA-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: 455.52 | Molecular Weight (Monoisotopic): 455.1957 | AlogP: 2.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.45 | CX Basic pKa: 3.18 | CX LogP: 2.36 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -0.59 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
