| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4748657
Max Phase: Preclinical
Molecular Formula: C25H24ClNO3
Molecular Weight: 421.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2C(=O)O)cc1)c1ccccc1
Standard InChI: InChI=1S/C25H24ClNO3/c1-2-3-9-24(28)27(21-7-5-4-6-8-21)17-18-10-12-19(13-11-18)22-15-14-20(26)16-23(22)25(29)30/h4-8,10-16H,2-3,9,17H2,1H3,(H,29,30)
Standard InChI Key: ZTZUFUYSTRZJEM-UHFFFAOYSA-N
Associated Targets(Human)
LTB4R2 Tchem Leukotriene B4 receptor 2 (146 Activities)
LTB4R Tchem Leukotriene B4 receptor 1 (1083 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: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.92 | Molecular Weight (Monoisotopic): 421.1445 | AlogP: 6.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.50 | CX Basic pKa: | CX LogP: 6.30 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.11 |
References
| 1. Hernandez-Olmos V,Heering J,Planz V,Liu T,Kaps A,Rajkumar R,Gramzow M,Kaiser A,Schubert-Zsilavecz M,Parnham MJ,Windbergs M,Steinhilber D,Proschak E. (2020) First Structure-Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters., 63 (20): [PMID:32946232] [10.1021/acs.jmedchem.0c00588] |
Source
Source(1):