| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4073588
Max Phase: Preclinical
Molecular Formula: C19H13ClO3
Molecular Weight: 324.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)Oc2ccc(Cl)cc2[C@H]1[C@@H]1Cc2ccccc2C1=O
Standard InChI: InChI=1S/C19H13ClO3/c1-10-17(14-9-12(20)6-7-16(14)23-19(10)22)15-8-11-4-2-3-5-13(11)18(15)21/h2-7,9,15,17H,1,8H2/t15-,17-/m0/s1
Standard InChI Key: MLQFDNMLENQBIE-RDJZCZTQSA-N
Associated Targets(Human)
NALM-6 592 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 324.76 | Molecular Weight (Monoisotopic): 324.0553 | AlogP: 3.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: 0.51 |
References
| 1. (2016) 7 (9): [10.1039/C6MD00118A] |
Source
Source(1):