ID: ALA605325
Chembl Id: CHEMBL605325
PubChem CID: 46231312
Max Phase: Preclinical
Molecular Formula: C24H30N6O2
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
Standard InChI: InChI=1S/C24H30N6O2/c1-3-8-20-21(32-23(28-20)19-9-5-4-6-10-19)22(31)27-18(2)17-29-13-15-30(16-14-29)24-25-11-7-12-26-24/h4-7,9-12,18H,3,8,13-17H2,1-2H3,(H,27,31)
Standard InChI Key: YPQGHFUUPYKNGV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 434.54 | Molecular Weight (Monoisotopic): 434.2430 | AlogP: 3.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.38 | CX LogP: 3.14 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.68 |
| 1. Brotherton-Pleiss CE, Dillon MP, Ford AP, Gever JR, Carter DS, Gleason SK, Lin CJ, Moore AG, Thompson AW, Villa M, Zhai Y.. (2010) Discovery and optimization of RO-85, a novel drug-like, potent, and selective P2X3 receptor antagonist., 20 (3): [PMID:20045645] [10.1016/j.bmcl.2009.12.044] |
Source(1):
