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ID: ALA4746624
Max Phase: Preclinical
Molecular Formula: C23H20F3N3O2
Molecular Weight: 427.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(C(C)C)nc3cnc(-c4cccc(C(F)(F)F)c4)cn23)cc1O
Standard InChI: InChI=1S/C23H20F3N3O2/c1-13(2)21-22(15-7-8-19(31-3)18(30)10-15)29-12-17(27-11-20(29)28-21)14-5-4-6-16(9-14)23(24,25)26/h4-13,30H,1-3H3
Standard InChI Key: RGFMZQHJBNRGQE-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
HepG2 196354 Activities
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Associated Targets(non-human)
Schistosoma haematobium 58 Activities
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Schistosoma japonicum 780 Activities
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Schistosoma mansoni 6170 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 427.43 | Molecular Weight (Monoisotopic): 427.1508 | AlogP: 5.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.64 | CX Basic pKa: 2.89 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.76 |
References
| 1. J. Mark F. Gardner, Nuha R. Mansour, Andrew S. Bell, Helena Helmby, Quentin Bickle. (2021) The discovery of a novel series of compounds with single-dose efficacy against juvenile and adult Schistosoma species, [PMID:34280206] [10.1371/journal.pntd.0009490 ] |
Source
Source(1):