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ID: ALA1563828
Max Phase: Preclinical
Molecular Formula: C20H18N4O2S
Molecular Weight: 378.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)c1ccccc1
Standard InChI: InChI=1S/C20H18N4O2S/c1-3-16-24(19(25)13-9-5-4-6-10-13)15-12-8-7-11-14(15)17-18(26-16)21-20(27-2)23-22-17/h4-12,16H,3H2,1-2H3
Standard InChI Key: YZFUHTPFQMYVRS-UHFFFAOYSA-N
Associated Targets(Human)
CASP7 Tchem Caspase-7 (3146 Activities)
CASP1 Tchem Caspase-1 (6235 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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Escherichia coli (133304 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: 378.46 | Molecular Weight (Monoisotopic): 378.1150 | AlogP: 4.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 0.72 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):