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ID: ALA4474353
Max Phase: Preclinical
Molecular Formula: C11H15N3O2S
Molecular Weight: 253.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1c(N(C)CCCN=C=S)c(=O)c1=O
Standard InChI: InChI=1S/C11H15N3O2S/c1-13(2)8-9(11(16)10(8)15)14(3)6-4-5-12-7-17/h4-6H2,1-3H3
Standard InChI Key: APOWODFEIYMQEK-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
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MAFK Tbio BACH1/MafK (2 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 253.33 | Molecular Weight (Monoisotopic): 253.0885 | AlogP: 0.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.13 | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.32 | Np Likeness Score: -0.20 |
References
| 1. Boehm J, Davis R, Murar CE, Li T, McCleland B, Dong S, Yan H, Kerns J, Moody CJ, Wilson AJ, Graves AP, Mentzer M, Qi H, Yonchuk J, Kou JP, Foley J, Sanchez Y, Podolin PL, Bolognese B, Booth-Genthe C, Galop M, Wolfe L, Carr R, Callahan JF.. (2019) Discovery of a crystalline sulforaphane analog with good solid-state stability and engagement of the Nrf2 pathway in vitro and in vivo., 27 (4): [PMID:30626555] [10.1016/j.bmc.2018.12.026] |
Source
Source(1):