ID: ALA4588808
Chembl Id: CHEMBL4588808
PubChem CID: 109030515
Max Phase: Preclinical
Molecular Formula: C18H23N5O
Molecular Weight: 325.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cccc(NC(=O)CCN2CCN(c3ncccn3)CC2)c1
Standard InChI: InChI=1S/C18H23N5O/c1-15-4-2-5-16(14-15)21-17(24)6-9-22-10-12-23(13-11-22)18-19-7-3-8-20-18/h2-5,7-8,14H,6,9-13H2,1H3,(H,21,24)
Standard InChI Key: LPWRTRRXYPVJKD-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 325.42 | Molecular Weight (Monoisotopic): 325.1903 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.47 | CX LogP: 2.35 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -2.30 |
| 1. Keck TM, Free RB, Day MM, Brown SL, Maddaluna MS, Fountain G, Cooper C, Fallon B, Holmes M, Stang CT, Burkhardt R, Bonifazi A, Ellenberger MP, Newman AH, Sibley DR, Wu C, Boateng CA.. (2019) Dopamine D4 Receptor-Selective Compounds Reveal Structure-Activity Relationships that Engender Agonist Efficacy., 62 (7): [PMID:30883109] [10.1021/acs.jmedchem.9b00231] |
Source(1):
