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ID: ALA217053
Max Phase: Preclinical
Molecular Formula: C18H13BrN2O4
Molecular Weight: 401.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1
Standard InChI: InChI=1S/C18H13BrN2O4/c19-13-6-7-16(25-11-17(22)23)15(8-13)18(24)12-9-20-21(10-12)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,23)
Standard InChI Key: DMFOOUGJUFPBOG-UHFFFAOYSA-N
Associated Targets(Human)
G protein-coupled receptor 44 4688 Activities
Phospholipase A2 group 1B 720 Activities
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Cyclooxygenase-1 9233 Activities
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Cyclooxygenase-2 13999 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Prostanoid DP receptor 1356 Activities
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Type-1 angiotensin II receptor 5176 Activities
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Angiotensin II type 2 (AT-2) receptor 2549 Activities
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Homo sapiens 32628 Activities
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Caco-2 12174 Activities
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Adenosine A1 receptor 17603 Activities
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Adenosine A2a receptor 16305 Activities
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Adrenergic receptor alpha-1 948 Activities
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Adrenergic receptor alpha-2 812 Activities
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Beta-1 adrenergic receptor 6630 Activities
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GABA-A receptor; anion channel 986 Activities
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Bradykinin B2 receptor 3970 Activities
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Cholecystokinin A receptor 4460 Activities
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C5a anaphylatoxin chemotactic receptor 2677 Activities
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G-protein coupled receptor ChemR23 447 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D2 receptor 23596 Activities
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Endothelin receptor ET-A 5008 Activities
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Formyl peptide receptor 1 1372 Activities
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Glutamate [NMDA] receptor 933 Activities
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Gastric inhibitory polypeptide receptor 542 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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Cysteinyl leukotriene receptor 1 2118 Activities
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Melanin-concentrating hormone receptor 1 5587 Activities
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Melanocortin receptor 4 10016 Activities
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Muscarinic acetylcholine receptor 1128 Activities
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Neurokinin 1 receptor 6273 Activities
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Opioid receptors; mu/kappa/delta 568 Activities
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Nociceptin receptor 3823 Activities
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Platelet activating factor receptor 2575 Activities
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Thromboxane A2 receptor 5717 Activities
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Serotonin (5-HT) receptor 68 Activities
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Sigma opioid receptor 6358 Activities
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Somatostatin receptor 50 Activities
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Glucocorticoid receptor 14987 Activities
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Vasopressin V1a receptor 5412 Activities
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Norepinephrine transporter 10102 Activities
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Dopamine transporter 10535 Activities
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Serotonin transporter 12625 Activities
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Associated Targets(non-human)
G protein-coupled receptor 44 45 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 401.22 | Molecular Weight (Monoisotopic): 400.0059 | AlogP: 3.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.42 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.40 | CX Basic pKa: 0.68 | CX LogP: 3.43 | CX LogD: 0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.69 |
References
| 1. Ulven T, Receveur JM, Grimstrup M, Rist Ø, Frimurer TM, Gerlach LO, Mathiesen JM, Kostenis E, Uller L, Högberg T.. (2006) Novel selective orally active CRTH2 antagonists for allergic inflammation developed from in silico derived hits., 49 (23): [PMID:17154491] [10.1021/jm060657g] |
Source
Source(1):