ID: ALA2071026
Chembl Id: CHEMBL2071026
Cas Number: 931703-68-3
PubChem CID: 23610474
Max Phase: Preclinical
Molecular Formula: C11H11N3O2
Molecular Weight: 217.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Cn2cc(C(=O)O)nn2)cc1
Standard InChI: InChI=1S/C11H11N3O2/c1-8-2-4-9(5-3-8)6-14-7-10(11(15)16)12-13-14/h2-5,7H,6H2,1H3,(H,15,16)
Standard InChI Key: FGWWLHMRGSFBNQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 217.23 | Molecular Weight (Monoisotopic): 217.0851 | AlogP: 1.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.02 | CX Basic pKa: ┄ | CX LogP: 2.30 | CX LogD: -1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -1.88 |
| 1. Leurs U, Clausen RP, Kristensen JL, Lohse B.. (2012) Inhibitor scaffold for the histone lysine demethylase KDM4C (JMJD2C)., 22 (18): [PMID:22917519] [10.1016/j.bmcl.2012.07.091] |
| 2. Hussein WM, Feder D, Schenk G, Schenk G, Guddat LW, McGeary RP.. (2019) Synthesis and evaluation of novel purple acid phosphatase inhibitors., 10 (1): [PMID:30774855] [10.1039/C8MD00491A] |
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