| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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L-649923
ID: ALA21247
Max Phase: Preclinical
Molecular Formula: C25H32O6S
Molecular Weight: 460.59
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): L-649923
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCc1c(OCCCSc2ccc([C@@H](O)[C@H](C)CC(=O)O)cc2)ccc(C(C)=O)c1O
Standard InChI: InChI=1S/C25H32O6S/c1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28/h7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28)/t16-,24+/m1/s1
Standard InChI Key: YNHQJUJPBNEXHQ-GYCJOSAFSA-N
Associated Targets(Human)
Cysteinyl leukotriene receptor 1147 Activities
Homo sapiens 32628 Activities
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Associated Targets(non-human)
Cavia porcellus 23802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cysteinyl leukotriene receptor 1 781 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: 460.59 | Molecular Weight (Monoisotopic): 460.1920 | AlogP: 5.25 | #Rotatable Bonds: 13 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -0.03 |
References
| 1. Shaw A, Krell RD.. (1991) Peptide leukotrienes: current status of research., 34 (4): [PMID:1849993] [10.1021/jm00108a001] |
| 2. Cohen N, Weber G, Banner BL, Lopresti RJ, Schaer B, Focella A, Zenchoff GB, Chiu AM, Todaro L, O'Donnell M.. (1989) 3,4-Dihydro-2H-1-benzopyran-2-carboxylic acids and related compounds as leukotriene antagonists., 32 (8): [PMID:2547071] [10.1021/jm00128a028] |
| 3. Brooks CD, Summers JB.. (1996) Modulators of leukotriene biosynthesis and receptor activation., 39 (14): [PMID:8709092] [10.1021/jm960088k] |
Source
Source(1):