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ID: ALA1312618
Max Phase: Preclinical
Molecular Formula: C18H17Cl2N3O3S
Molecular Weight: 426.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(Cl)cc2)c1
Standard InChI: InChI=1S/C18H17Cl2N3O3S/c1-2-16(24)21-12-5-8-14(20)15(9-12)22-18(27)23-17(25)10-26-13-6-3-11(19)4-7-13/h3-9H,2,10H2,1H3,(H,21,24)(H2,22,23,25,27)
Standard InChI Key: ZLNBWESRRBGGRY-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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GMNN Tbio Geminin (128009 Activities)
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Associated Targets(non-human)
Cruzipain (33337 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: 426.33 | Molecular Weight (Monoisotopic): 425.0368 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -2.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):