| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2334336
Max Phase: Preclinical
Molecular Formula: C22H21ClFN3O2S
Molecular Weight: 445.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
Standard InChI: InChI=1S/C22H21ClFN3O2S/c23-18-8-9-20(21(24)15-18)22(17-5-4-10-25-16-17)26-11-13-27(14-12-26)30(28,29)19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2
Standard InChI Key: VOWSCGMQSMSNLN-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4/3A5 100 Activities
Associated Targets(non-human)
L6 7924 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 445.95 | Molecular Weight (Monoisotopic): 445.1027 | AlogP: 3.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.35 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -2.04 |
References
| 1. Keenan M, Alexander PW, Diao H, Best WM, Khong A, Kerfoot M, Thompson RC, White KL, Shackleford DM, Ryan E, Gregg AD, Charman SA, von Geldern TW, Scandale I, Chatelain E.. (2013) Design, structure-activity relationship and in vivo efficacy of piperazine analogues of fenarimol as inhibitors of Trypanosoma cruzi., 21 (7): [PMID:23462713] [10.1016/j.bmc.2013.01.050] |
Source
Source(1):