ID: ALA533642
Chembl Id: CHEMBL533642
PubChem CID: 408115
Max Phase: Preclinical
Molecular Formula: C21H15ClN2O3
Molecular Weight: 378.82
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-11404 | CHEMBL533642|NSC-11404|BDBM50328836|4-(6-chloro-2-methoxyacridin-9-ylamino)benzoic acid
Synonyms from Alternative Forms(1): TCMDC-138029
Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(=O)O)cc3)c2c1
Standard InChI: InChI=1S/C21H15ClN2O3/c1-27-15-7-9-18-17(11-15)20(16-8-4-13(22)10-19(16)24-18)23-14-5-2-12(3-6-14)21(25)26/h2-11H,1H3,(H,23,24)(H,25,26)
Standard InChI Key: JUEVEQFGSFHEFN-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: 378.82 | Molecular Weight (Monoisotopic): 378.0771 | AlogP: 5.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.45 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.63 | CX Basic pKa: 7.69 | CX LogP: 3.16 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -0.82 |
| 1. Sierecki E, Sinko W, McCammon JA, Newton AC.. (2010) Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening., 53 (19): [PMID:20836557] [10.1021/jm100331d] |
Source(1):
