| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA354175
Max Phase: Preclinical
Molecular Formula: C16H15ClN4O3
Molecular Weight: 346.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(OCc2nn[nH]n2)cc2c(c1Cl)C(=O)C1(CCCC1)C2=O
Standard InChI: InChI=1S/C16H15ClN4O3/c1-8-10(24-7-11-18-20-21-19-11)6-9-12(13(8)17)15(23)16(14(9)22)4-2-3-5-16/h6H,2-5,7H2,1H3,(H,18,19,20,21)
Standard InChI Key: SEWKUUPTDDGLPT-UHFFFAOYSA-N
Associated Targets(non-human)
Pan troglodytes 415 Activities
Canis familiaris 36305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 346.77 | Molecular Weight (Monoisotopic): 346.0833 | AlogP: 2.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.83 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.71 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -0.21 |
References
| 1. Woltersdorf OW, deSolms SJ, Stokker GE, Cragoe EJ.. (1984) (Acylaryloxy)acetic acid diuretics. 5. [(2-Alkyl- and 2,2-disubstituted-1,3-dioxo-5-indanyl)oxy]acetic acids., 27 (7): [PMID:6737427] [10.1021/jm00373a005] |
Source
Source(1):