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ID: ALA3415248
Max Phase: Preclinical
Molecular Formula: C13H13N3S2
Molecular Weight: 275.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2sc(SCCCn3ccnc3)nc2c1
Standard InChI: InChI=1S/C13H13N3S2/c1-2-5-12-11(4-1)15-13(18-12)17-9-3-7-16-8-6-14-10-16/h1-2,4-6,8,10H,3,7,9H2
Standard InChI Key: BHOXXXRIVNAEOW-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
MCF7 (126967 Activities)
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DU-145 (51482 Activities)
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LNCaP (8286 Activities)
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Associated Targets(non-human)
Hmox2 Heme oxygenase 2 (264 Activities)
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Hmox1 Heme oxygenase 1 (289 Activities)
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MDCK (10148 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: 275.40 | Molecular Weight (Monoisotopic): 275.0551 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 3.29 | CX LogD: 3.25 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: -2.66 |
References
| 1. Salerno L, Pittalà V, Romeo G, Modica MN, Marrazzo A, Siracusa MA, Sorrenti V, Di Giacomo C, Vanella L, Parayath NN, Greish K.. (2015) Novel imidazole derivatives as heme oxygenase-1 (HO-1) and heme oxygenase-2 (HO-2) inhibitors and their cytotoxic activity in human-derived cancer cell lines., 96 [PMID:25874340] [10.1016/j.ejmech.2015.04.003] |
Source
Source(1):