ID: ALA53333
Chembl Id: CHEMBL53333
PubChem CID: 14541286
Max Phase: Preclinical
Molecular Formula: C33H42O8
Molecular Weight: 566.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC2(CCC(C(=O)O)CC2)O3)ccc(C(C)=O)c1O
Standard InChI: InChI=1S/C33H42O8/c1-4-8-26-28(10-9-25(21(2)34)31(26)36)39-17-6-5-7-18-40-30-20-29-24(19-27(30)22(3)35)13-16-33(41-29)14-11-23(12-15-33)32(37)38/h9-10,19-20,23,36H,4-8,11-18H2,1-3H3,(H,37,38)
Standard InChI Key: CHFRBSNLYHOCEW-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: 566.69 | Molecular Weight (Monoisotopic): 566.2880 | AlogP: 6.72 | #Rotatable Bonds: 13 |
| Polar Surface Area: 119.36 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.80 | CX Basic pKa: ┄ | CX LogP: 6.62 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: 0.35 |
| 1. 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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