| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4779966
Max Phase: Preclinical
Molecular Formula: C23H25N3O3
Molecular Weight: 391.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)N(Cc1ccc(-c2nn(C)cc2C(=O)O)cc1)c1ccccc1
Standard InChI: InChI=1S/C23H25N3O3/c1-3-4-10-21(27)26(19-8-6-5-7-9-19)15-17-11-13-18(14-12-17)22-20(23(28)29)16-25(2)24-22/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,28,29)
Standard InChI Key: HITWHCCSQFVWKP-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 391.47 | Molecular Weight (Monoisotopic): 391.1896 | AlogP: 4.51 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.43 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.38 | CX Basic pKa: 1.14 | CX LogP: 4.51 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.52 |
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):