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ID: ALA4285825
Max Phase: Preclinical
Molecular Formula: C25H40N6S
Molecular Weight: 456.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=S)N/N=C1\CN(CCCCN2CCN(C3CCCCC3)CC2)c2ccccc21
Standard InChI: InChI=1S/C25H40N6S/c1-28(2)25(32)27-26-23-20-31(24-13-7-6-12-22(23)24)15-9-8-14-29-16-18-30(19-17-29)21-10-4-3-5-11-21/h6-7,12-13,21H,3-5,8-11,14-20H2,1-2H3,(H,27,32)/b26-23+
Standard InChI Key: HRWLDULHYVMMIR-WNAAXNPUSA-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)
Mus musculus (284745 Activities)
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Tmem97 Sigma intracellular receptor 2 (922 Activities)
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Panc02 (118 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: 456.70 | Molecular Weight (Monoisotopic): 456.3035 | AlogP: 3.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.35 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 9.05 | CX LogP: 4.01 | CX LogD: 2.36 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.21 |
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):