ID: ALA3656903
Chembl Id: CHEMBL3656903
PubChem CID: 86766522
Max Phase: Preclinical
Molecular Formula: C25H32N4O2
Molecular Weight: 420.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H]1CN(C)CCN1Cc1ccc2cc3c(cc2n1)CC1(C3)C(=O)NC(=O)C1C
Standard InChI: InChI=1S/C25H32N4O2/c1-15(2)22-14-28(4)7-8-29(22)13-20-6-5-17-9-18-11-25(12-19(18)10-21(17)26-20)16(3)23(30)27-24(25)31/h5-6,9-10,15-16,22H,7-8,11-14H2,1-4H3,(H,27,30,31)/t16?,22-,25?/m1/s1
Standard InChI Key: JFQVNOLOYOZRPO-PMBLGMBLSA-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: 420.56 | Molecular Weight (Monoisotopic): 420.2525 | AlogP: 2.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.69 | CX Basic pKa: 8.39 | CX LogP: 3.16 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.77 | Np Likeness Score: -0.05 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
