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ID: ALA4289325
Max Phase: Preclinical
Molecular Formula: C25H25F3N2O4
Molecular Weight: 474.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(N2CC3(CCN(Cc4cc(C(F)(F)F)ccc4C4CC4)CC3)OC2=O)cc1
Standard InChI: InChI=1S/C25H25F3N2O4/c26-25(27,28)19-5-8-21(16-1-2-16)18(13-19)14-29-11-9-24(10-12-29)15-30(23(33)34-24)20-6-3-17(4-7-20)22(31)32/h3-8,13,16H,1-2,9-12,14-15H2,(H,31,32)
Standard InChI Key: UNCDRASKFWAOIZ-UHFFFAOYSA-N
Associated Targets(Human)
SSTR5 Tclin Somatostatin receptor 5 (1477 Activities)
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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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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Associated Targets(non-human)
Sstr5 Somatostatin receptor 5 (112 Activities)
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Rattus norvegicus (775804 Activities)
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Mus musculus (284745 Activities)
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Rhesus monkey (3147 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: 474.48 | Molecular Weight (Monoisotopic): 474.1766 | AlogP: 5.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.08 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 8.14 | CX LogP: 1.80 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.64 | Np Likeness Score: -0.70 |
References
| 1. Liu W, Hussain Z, Zang Y, Sweis RF, Romero FA, Finke PE, Moningka R, Bao J, Plotkin MA, Shang J, Dingley KH, Salituro G, Murphy BA, Howard AD, Ujjainwalla F, Wood HB, Duffy JL.. (2018) Optimization of Preclinical Metabolism for Somatostatin Receptor Subtype 5-Selective Antagonists., 9 (11): [PMID:30429950] [10.1021/acsmedchemlett.8b00306] |
Source
Source(1):