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ID: ALA1330274
Max Phase: Preclinical
Molecular Formula: C19H25N3O2S
Molecular Weight: 359.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC2=NC(SCC(N)=O)=C(C#N)C3(CCCCC3)C2=C(O)C1
Standard InChI: InChI=1S/C19H25N3O2S/c1-18(2)8-13-16(14(23)9-18)19(6-4-3-5-7-19)12(10-20)17(22-13)25-11-15(21)24/h23H,3-9,11H2,1-2H3,(H2,21,24)
Standard InChI Key: OWPKWOOBDRCZIN-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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HepG2 (196354 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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Plasmodium falciparum (966862 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: 359.50 | Molecular Weight (Monoisotopic): 359.1667 | AlogP: 3.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 3.30 | CX LogP: 2.52 | CX LogD: 2.49 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):