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ID: ALA4434885
Max Phase: Preclinical
Molecular Formula: C24H31N5O2
Molecular Weight: 421.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc2nc(N3CCC(NCC4(C)COC4)CC3)c(-c3nc(C)no3)cc2c1
Standard InChI: InChI=1S/C24H31N5O2/c1-4-17-5-6-21-18(11-17)12-20(23-26-16(2)28-31-23)22(27-21)29-9-7-19(8-10-29)25-13-24(3)14-30-15-24/h5-6,11-12,19,25H,4,7-10,13-15H2,1-3H3
Standard InChI Key: MYBQADLXDCDTFA-UHFFFAOYSA-N
Associated Targets(Human)
OPRK1 Tclin Kappa opioid receptor (16155 Activities)
OPRM1 Tclin Mu opioid receptor (19785 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 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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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
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KCNJ2 Tchem Inward rectifier potassium channel 2 (37 Activities)
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HCN4 Tclin Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (92 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 421.55 | Molecular Weight (Monoisotopic): 421.2478 | AlogP: 3.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.31 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.28 | CX LogP: 4.11 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.20 |
References
| 1. Guerrero M, Urbano M, Kim EK, Gamo AM, Riley S, Abgaryan L, Leaf N, Van Orden LJ, Brown SJ, Xie JY, Porreca F, Cameron MD, Rosen H, Roberts E.. (2019) Design and Synthesis of a Novel and Selective Kappa Opioid Receptor (KOR) Antagonist (BTRX-335140)., 62 (4): [PMID:30707578] [10.1021/acs.jmedchem.8b01679] |
Source
Source(1):