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ID: ALA1478345
Max Phase: Preclinical
Molecular Formula: C23H18ClF3N6OS2
Molecular Weight: 551.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)nnc1-c1ccncc1
Standard InChI: InChI=1S/C23H18ClF3N6OS2/c1-2-9-33-20(14-5-7-28-8-6-14)31-32-22(33)35-13-19(34)30-21-29-12-17(36-21)11-15-10-16(23(25,26)27)3-4-18(15)24/h2-8,10,12H,1,9,11,13H2,(H,29,30,34)
Standard InChI Key: RUQVTQALOFGOPD-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Associated Targets(non-human)
Ephrin type-A receptor 4 273 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: 551.02 | Molecular Weight (Monoisotopic): 550.0624 | AlogP: 5.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.92 | CX Basic pKa: 3.84 | CX LogP: 5.62 | CX LogD: 5.51 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: -2.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):