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ID: ALA1510258
Max Phase: Preclinical
Molecular Formula: C12H19N3O3S
Molecular Weight: 285.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(C(=O)O)C(C)CC(=O)Nc1nncs1
Standard InChI: InChI=1S/C12H19N3O3S/c1-3-4-5-9(11(17)18)8(2)6-10(16)14-12-15-13-7-19-12/h7-9H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
Standard InChI Key: ZKZXPUBFBWIMQA-UHFFFAOYSA-N
Associated Targets(Human)
PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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
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Properties
| Molecular Weight: 285.37 | Molecular Weight (Monoisotopic): 285.1147 | AlogP: 2.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.18 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 2.10 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):