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Lopac-B-175
ID: ALA1315945
Max Phase: Preclinical
Molecular Formula: C16H18N2OS
Molecular Weight: 286.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](N)Cc1c[nH]c2ccc(OCc3cccs3)cc12
Standard InChI: InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3/t11-/m0/s1
Standard InChI Key: ALFGDCNSEBJYSP-NSHDSACASA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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THPO Tbio Thrombopoietin (834 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 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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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
lef Anthrax lethal factor (7585 Activities)
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Chrm1 Muscarinic acetylcholine receptor M1 (3437 Activities)
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Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 286.40 | Molecular Weight (Monoisotopic): 286.1140 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.04 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.98 | CX LogP: 3.38 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -1.17 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):