ID: ALA3278487
Chembl Id: CHEMBL3278487
PubChem CID: 12395635
Max Phase: Preclinical
Molecular Formula: C13H12Cl2N4O2
Molecular Weight: 327.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1Cc2cc(OCc3nnn[nH]3)c(Cl)c(Cl)c2C1=O
Standard InChI: InChI=1S/C13H12Cl2N4O2/c1-2-6-3-7-4-8(21-5-9-16-18-19-17-9)11(14)12(15)10(7)13(6)20/h4,6H,2-3,5H2,1H3,(H,16,17,18,19)
Standard InChI Key: LFFXKNAQIWLQRO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 327.17 | Molecular Weight (Monoisotopic): 326.0337 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.76 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -0.43 |
| 1. Woltersdorf OW, deSolms SJ, Schultz EM, Cragoe EJ.. (1977) (Acylaryloxy)acetic acid diuretics. 1. (2-Alkyl- and 2,2-dialkyl-1-oxo-5-indanyloxy)acetic acids., 20 (11): [PMID:915900] [10.1021/jm00221a010] |
Source(1):
