ID: ALA21983
Chembl Id: CHEMBL21983
PubChem CID: 3082609
Max Phase: Preclinical
Molecular Formula: C23H26ClN5O5
Molecular Weight: 487.94
Molecule Type: Small molecule
Associated Items:
Synonyms: CGP-35949 | Cgp-35949|1H-Tetrazole-5-carboxamide, N-(5-(3-(4-acetyl-3-hydroxy-2-propylphenox y)propoxy)-4-chloro-2-methylphenyl)-, monosodium salt|CHEMBL21983|SCHEMBL9119610|BDBM50228307|N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chloro-2-methylphenyl]-2H-tetrazole-5-carboxamide
Canonical SMILES: CCCc1c(OCCCOc2cc(NC(=O)c3nn[nH]n3)c(C)cc2Cl)ccc(C(C)=O)c1O
Standard InChI: InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29)
Standard InChI Key: KOMGKDHFTYYZRF-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: 487.94 | Molecular Weight (Monoisotopic): 487.1622 | AlogP: 4.12 | #Rotatable Bonds: 11 |
| Polar Surface Area: 139.32 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.36 | CX Basic pKa: ┄ | CX LogP: 5.08 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -0.94 |
| 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] |
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