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ID: ALA3356390
Max Phase: Preclinical
Molecular Formula: C39H42Cl3F2N5
Molecular Weight: 688.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Fc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)c(Cl)c4)c-3c/c2=N/CCCCCCC23CCCCN2CCCC3)cc1Cl
Standard InChI: InChI=1S/C39H41Cl2F2N5.ClH/c40-29-23-27(13-15-31(29)42)45-35-25-36-38(48(28-14-16-32(43)30(41)24-28)37-12-4-3-11-33(37)46-36)26-34(35)44-20-8-2-1-5-17-39-18-6-9-21-47(39)22-10-7-19-39;/h3-4,11-16,23-26,45H,1-2,5-10,17-22H2;1H/b44-34-;
Standard InChI Key: DWFRONFEKYJYDY-NIHZIWGDSA-N
Associated Targets(non-human)
Leishmania infantum 5912 Activities
Leishmania tropica 461 Activities
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Leishmania braziliensis 1091 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: 688.69 | Molecular Weight (Monoisotopic): 687.2707 | AlogP: 10.72 | #Rotatable Bonds: 10 |
| Polar Surface Area: 45.45 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.29 | CX LogP: 10.43 | CX LogD: 8.47 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: -0.90 |
References
| 1. Barteselli A, Casagrande M, Basilico N, Parapini S, Rusconi CM, Tonelli M, Boido V, Taramelli D, Sparatore F, Sparatore A.. (2015) Clofazimine analogs with antileishmanial and antiplasmodial activity., 23 (1): [PMID:25497962] [10.1016/j.bmc.2014.11.028] |
Source
Source(1):