ID: ALA3273933
Chembl Id: CHEMBL3273933
PubChem CID: 5271563
Max Phase: Preclinical
Molecular Formula: C24H32N2O3
Molecular Weight: 396.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1OC(C)(c2ccc(-c3ccccc3)cc2)C(O)CC1N1CCN(C)CC1
Standard InChI: InChI=1S/C24H32N2O3/c1-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)22(27)17-21(23(28-3)29-24)26-15-13-25(2)14-16-26/h4-12,21-23,27H,13-17H2,1-3H3
Standard InChI Key: BSGGUNAZMRJFTD-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 |
|---|
| 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: 396.53 | Molecular Weight (Monoisotopic): 396.2413 | AlogP: 2.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.83 | CX Basic pKa: 7.44 | CX LogP: 3.30 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.86 | Np Likeness Score: 0.51 |
| 1. Georgiadis MP.. (1976) Products from furans. 1. Sunthesis and anticoccidial and antimicrobial activity of 5-amino-5,6-dihydro-6-methoxy-2-methyl-2-(4'-biphenylyl)-2H-pyran-3(4H)-ones and related compounds., 19 (2): [PMID:814239] [10.1021/jm00224a033] |
Source(1):
