ID: ALA4094048
Chembl Id: CHEMBL4094048
Cas Number: 7073-42-9
PubChem CID: 23474
Max Phase: Preclinical
Molecular Formula: C9H10ClNO2
Molecular Weight: 199.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(NC(C)=O)cc1Cl
Standard InChI: InChI=1S/C9H10ClNO2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,1-2H3,(H,11,12)
Standard InChI Key: WNOVNNUWOUKIOL-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: 199.64 | Molecular Weight (Monoisotopic): 199.0400 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.79 | Np Likeness Score: -1.58 |
| 1. Ravez S, Spillier Q, Marteau R, Feron O, Frédérick R.. (2017) Challenges and Opportunities in the Development of Serine Synthetic Pathway Inhibitors for Cancer Therapy., 60 (4): [PMID:27959531] [10.1021/acs.jmedchem.6b01167] |
| 2. Zhao JY, Feng KR, Wang F, Zhang JW, Cheng JF, Lin GQ, Gao D, Tian P.. (2021) A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism., 217 [PMID:33756126] [10.1016/j.ejmech.2021.113379] |
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