ID: ALA3787192
Chembl Id: CHEMBL3787192
PubChem CID: 127031626
Max Phase: Preclinical
Molecular Formula: C15H12ClNO
Molecular Weight: 257.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)n2c1C=C(c1cccc(Cl)c1)C2=O
Standard InChI: InChI=1S/C15H12ClNO/c1-9-6-10(2)17-14(9)8-13(15(17)18)11-4-3-5-12(16)7-11/h3-8H,1-2H3
Standard InChI Key: OCAXWNZHHBTDFD-UHFFFAOYSA-N
| 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: 257.72 | Molecular Weight (Monoisotopic): 257.0607 | AlogP: 3.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.00 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -0.84 |
| 1. Kirk NS, Bezos A, Willis AC, Sudta P, Suksamrarn S, Parish CR, Ranson M, Kelso MJ.. (2016) Synthesis and preliminary evaluation of 5,7-dimethyl-2-aryl-3H-pyrrolizin-3-ones as angiogenesis inhibitors., 26 (7): [PMID:26912111] [10.1016/j.bmcl.2016.02.033] |
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