ID: ALA166896
Max Phase: Preclinical
Molecular Formula: C16H15ClO5
Molecular Weight: 322.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(OCC(=O)O)cc2c(c1Cl)C(=O)C1(CCCC1)C2=O
Standard InChI: InChI=1S/C16H15ClO5/c1-8-10(22-7-11(18)19)6-9-12(13(8)17)15(21)16(14(9)20)4-2-3-5-16/h6H,2-5,7H2,1H3,(H,18,19)
Standard InChI Key: UBRLHDZYKAPVRP-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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| 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: 322.74 | Molecular Weight (Monoisotopic): 322.0608 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.06 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: -0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: 0.40 |
| 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] |
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