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ID: ALA3686863
Max Phase: Preclinical
Molecular Formula: C21H25N3O4
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2CCC(O)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
Standard InChI: InChI=1S/C21H25N3O4/c1-12-4-5-17(24-8-6-16(25)7-9-24)22-19(12)20(26)23-18-13(2)10-15(21(27)28)11-14(18)3/h4-5,10-11,16,25H,6-9H2,1-3H3,(H,23,26)(H,27,28)
Standard InChI Key: WOJKYHBOHSQZDW-UHFFFAOYSA-N
Associated Targets(Human)
PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)
PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
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PTGER3 Tclin Prostanoid EP3 receptor (1985 Activities)
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PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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ACHE Tclin Acetylcholinesterase (18204 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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TMIGD3 Tchem Transmembrane domain-containing protein TMIGD3 (200 Activities)
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
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PTGIR Tclin Prostanoid IP receptor (1280 Activities)
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PTGFR Tclin Prostanoid FP receptor (687 Activities)
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PTGDR Tclin Prostanoid DP receptor (1356 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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Associated Targets(non-human)
Adra2c Adrenergic receptor alpha-2 (3313 Activities)
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Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Rattus norvegicus (775804 Activities)
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Ptger4 Prostanoid EP4 receptor (173 Activities)
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Canis familiaris (36305 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: 383.45 | Molecular Weight (Monoisotopic): 383.1845 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.76 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 2.23 | CX LogP: 3.35 | CX LogD: 0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -1.11 |
References
| 1. (2015) Dimethyl-benzoic acid compounds, |
| 2. (2015) Monocyclic pyridine derivative, |
| 3. Blanco MJ, Vetman T, Chandrasekhar S, Fisher MJ, Harvey A, Kuklish SL, Chambers M, Lin C, Mudra D, Oskins J, Wang XS, Yu XP, Warshawsky AM.. (2016) Identification and biological activity of 6-alkyl-substituted 3-methyl-pyridine-2-carbonyl amino dimethyl-benzoic acid EP4 antagonists., 26 (9): [PMID:27020304] [10.1016/j.bmcl.2016.03.041] |
Source
Source(2):