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ID: ALA4290541
Max Phase: Preclinical
Molecular Formula: C26H35N5O2S
Molecular Weight: 481.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
Standard InChI: InChI=1S/C26H35N5O2S/c1-29(2)26(34)28-27-22-18-31(23-10-6-5-9-21(22)23)13-8-7-12-30-14-11-19-15-24(32-3)25(33-4)16-20(19)17-30/h5-6,9-10,15-16H,7-8,11-14,17-18H2,1-4H3,(H,28,34)/b27-22+
Standard InChI Key: LOWGUFRIBOARHL-HPNDGRJYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
A549 (127892 Activities)
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ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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MIA PaCa-2 (5949 Activities)
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BXPC-3 (2997 Activities)
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ASPC1 (1310 Activities)
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PANC-1 (6144 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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Associated Targets(non-human)
Panc02 (118 Activities)
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Mus musculus (284745 Activities)
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Tmem97 Sigma intracellular receptor 2 (922 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: 481.67 | Molecular Weight (Monoisotopic): 481.2511 | AlogP: 3.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 8.19 | CX LogP: 3.81 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -0.90 |
References
| 1. Pati ML, Niso M, Spitzer D, Berardi F, Contino M, Riganti C, Hawkins WG, Abate C.. (2018) Multifunctional thiosemicarbazones and deconstructed analogues as a strategy to study the involvement of metal chelation, Sigma-2 (σ2) receptor and P-gp protein in the cytotoxic action: In vitro and in vivo activity in pancreatic tumors., 144 [PMID:29287249] [10.1016/j.ejmech.2017.12.024] |
Source
Source(1):