ID: ALA3278496
Chembl Id: CHEMBL3278496
PubChem CID: 12395643
Max Phase: Preclinical
Molecular Formula: C16H16Cl2N4O2
Molecular Weight: 367.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2c(cc(OCc3nnn[nH]3)c(Cl)c2Cl)CC12CCCCC2
Standard InChI: InChI=1S/C16H16Cl2N4O2/c17-13-10(24-8-11-19-21-22-20-11)6-9-7-16(4-2-1-3-5-16)15(23)12(9)14(13)18/h6H,1-5,7-8H2,(H,19,20,21,22)
Standard InChI Key: STIREQLPBKTXAN-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: 367.24 | Molecular Weight (Monoisotopic): 366.0650 | AlogP: 3.77 | #Rotatable Bonds: 3 |
| 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: 3.91 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.89 | Np Likeness Score: -0.53 |
| 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] |
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