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ID: ALA390870
Max Phase: Preclinical
Molecular Formula: C30H34BrNO6
Molecular Weight: 584.51
Molecule Type: Small molecule
Associated Items:
ID: ALA390870
Max Phase: Preclinical
Molecular Formula: C30H34BrNO6
Molecular Weight: 584.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CC(=O)O)ccc1OCCCCOc1ccc(CC(=O)N(C)CCc2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C30H34BrNO6/c1-32(16-15-22-5-10-25(31)11-6-22)29(33)20-23-7-12-26(13-8-23)37-17-3-4-18-38-27-14-9-24(21-30(34)35)19-28(27)36-2/h5-14,19H,3-4,15-18,20-21H2,1-2H3,(H,34,35)
Standard InChI Key: BIRILNPNSNJUCS-UHFFFAOYSA-N
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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: 584.51 | Molecular Weight (Monoisotopic): 583.1569 | AlogP: 5.57 | #Rotatable Bonds: 15 |
Polar Surface Area: 85.30 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 2.34 |
Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -0.63 |
1. Junek R, Brůnová B, Kverka M, Panajotová V, Jandera A, Kuchar M.. (2007) Antileukotrienic N-arylethyl-2-arylacetamides in the treatment of ulcerative colitis., 42 (8): [PMID:17448575] [10.1016/j.ejmech.2007.01.014] |
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