ID: ALA56034
Chembl Id: CHEMBL56034
Cas Number: 156897-07-3
PubChem CID: 9979149
Max Phase: Preclinical
Molecular Formula: C23H21Cl2NO2
Molecular Weight: 414.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3Cl)c(CC(=O)O)n2C1
Standard InChI: InChI=1S/C23H21Cl2NO2/c1-23(2)12-19-21(14-6-4-3-5-7-14)22(16-9-8-15(24)10-17(16)25)18(11-20(27)28)26(19)13-23/h3-10H,11-13H2,1-2H3,(H,27,28)
Standard InChI Key: HUGNNCOKZGGLDP-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: 414.33 | Molecular Weight (Monoisotopic): 413.0949 | AlogP: 6.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.23 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.68 | CX Basic pKa: ┄ | CX LogP: 6.33 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.36 |
| 1. Laufer SA, Augustin J, Dannhardt G, Kiefer W.. (1994) (6,7-Diaryldihydropyrrolizin-5-yl)acetic acids, a novel class of potent dual inhibitors of both cyclooxygenase and 5-lipoxygenase., 37 (12): [PMID:8021931] [10.1021/jm00038a021] |
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