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ID: ALA5287761
Max Phase: Preclinical
Molecular Formula: C19H13BrClN5O2S
Molecular Weight: 490.77
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(Br)cc1-c1nnn[nH]1)c1ccc(-c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C19H13BrClN5O2S/c20-14-5-10-18(17(11-14)19-22-25-26-23-19)24-29(27,28)16-8-3-13(4-9-16)12-1-6-15(21)7-2-12/h1-11,24H,(H,22,23,25,26)
Standard InChI Key: YUGDYIBOOBDLTL-UHFFFAOYSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
MAOA Tclin Monoamine oxidase A (11911 Activities)
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MAOB Tclin Monoamine oxidase B (8835 Activities)
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SMOX Tchem Spermine oxidase (58 Activities)
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CHP-134 (45 Activities)
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IMR-32 (1082 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 490.77 | Molecular Weight (Monoisotopic): 488.9662 | AlogP: 4.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.63 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.86 |
References
| 1. Mills CM, Turner J, Piña IC, Garrabrant KA, Geerts D, Bachmann AS, Peterson YK, Woster PM.. (2022) Synthesis and evaluation of small molecule inhibitors of LSD1 for use against MYCN-expressing neuroblastoma., 244 [PMID:36223680] [10.1016/j.ejmech.2022.114818] |
Source
Source(1):