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ID: ALA4781298
Max Phase: Preclinical
Molecular Formula: C21H15F4N3O
Molecular Weight: 401.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc(O)cc1F
Standard InChI: InChI=1S/C21H15F4N3O/c1-2-17-20(15-7-6-14(29)9-16(15)22)28-11-18(26-10-19(28)27-17)12-4-3-5-13(8-12)21(23,24)25/h3-11,29H,2H2,1H3
Standard InChI Key: UHCSSCWMGOLRAD-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 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: 401.36 | Molecular Weight (Monoisotopic): 401.1151 | AlogP: 5.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.66 | CX Basic pKa: 2.67 | CX LogP: 4.69 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.14 |
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):