| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA192343
Max Phase: Preclinical
Molecular Formula: C16H11Br2ClN2
Molecular Weight: 391.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1c2ccc(Br)cc2cc2[nH]c3ccc(Br)cc3c21.[Cl-]
Standard InChI: InChI=1S/C16H10Br2N2.ClH/c1-20-15-5-3-10(17)6-9(15)7-14-16(20)12-8-11(18)2-4-13(12)19-14;/h2-8H,1H3;1H
Standard InChI Key: NNTFSVLWROHBLU-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Mus musculus 284745 Activities
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MAC15A 81 Activities
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Histidine-rich protein 528 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: 391.09 | Molecular Weight (Monoisotopic): 388.9283 | AlogP: 4.82 | #Rotatable Bonds: 0 |
| Polar Surface Area: 19.67 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 0.52 | CX LogD: 0.51 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.41 | Np Likeness Score: 0.33 |
References
| 1. Onyeibor O, Croft SL, Dodson HI, Feiz-Haddad M, Kendrick H, Millington NJ, Parapini S, Phillips RM, Seville S, Shnyder SD, Taramelli D, Wright CW.. (2005) Synthesis of some cryptolepine analogues, assessment of their antimalarial and cytotoxic activities, and consideration of their antimalarial mode of action., 48 (7): [PMID:15801861] [10.1021/jm040893w] |
| 2. Acharya BN, Saraswat D, Kaushik MP.. (2008) Pharmacophore based discovery of potential antimalarial agent targeting haem detoxification pathway., 43 (12): [PMID:18395298] [10.1016/j.ejmech.2008.02.005] |
Source
Source(1):