ID: ALA1487329
Chembl Id: CHEMBL1487329
PubChem CID: 2547402
Max Phase: Preclinical
Molecular Formula: C14H20ClNO
Molecular Weight: 253.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c(NC(=O)CC(C)(C)C)c(Cl)c1
Standard InChI: InChI=1S/C14H20ClNO/c1-9-6-10(2)13(11(15)7-9)16-12(17)8-14(3,4)5/h6-7H,8H2,1-5H3,(H,16,17)
Standard InChI Key: QEJBGYQXOYBBOU-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 |
|---|
| 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: 253.77 | Molecular Weight (Monoisotopic): 253.1233 | AlogP: 4.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.01 | CX Basic pKa: ┄ | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
