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Lopac-R-8900
ID: ALA1472903
Max Phase: Preclinical
Molecular Formula: C21H23FN2O3
Molecular Weight: 370.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(OC[C@H](O)CN2CC=C(c3ccc(F)cc3)CC2)cc1
Standard InChI: InChI=1S/C21H23FN2O3/c22-18-5-1-15(2-6-18)16-9-11-24(12-10-16)13-19(25)14-27-20-7-3-17(4-8-20)21(23)26/h1-9,19,25H,10-14H2,(H2,23,26)/t19-/m1/s1
Standard InChI Key: HFHFPCVDUCBNLG-LJQANCHMSA-N
Associated Targets(Human)
THPO Tbio Thrombopoietin (834 Activities)
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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Associated Targets(non-human)
Chrm1 Muscarinic acetylcholine receptor M1 (3437 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: 370.42 | Molecular Weight (Monoisotopic): 370.1693 | AlogP: 2.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 7.94 | CX LogP: 2.36 | CX LogD: 1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):