ID: ALA3278498
Chembl Id: CHEMBL3278498
PubChem CID: 12395645
Max Phase: Preclinical
Molecular Formula: C15H14Cl2N4O2
Molecular Weight: 353.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2c(cc(OCc3nnn[nH]3)c(Cl)c2Cl)CC12CCCC2
Standard InChI: InChI=1S/C15H14Cl2N4O2/c16-12-9(23-7-10-18-20-21-19-10)5-8-6-15(3-1-2-4-15)14(22)11(8)13(12)17/h5H,1-4,6-7H2,(H,18,19,20,21)
Standard InChI Key: PTYJMQQUYVLAQY-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: 353.21 | Molecular Weight (Monoisotopic): 352.0494 | AlogP: 3.38 | #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: 3.46 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | 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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