ID: ALA191789
Chembl Id: CHEMBL191789
PubChem CID: 44400125
Max Phase: Preclinical
Molecular Formula: C17H14BrClN2
Molecular Weight: 326.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2cc3[nH]c4ccc(Br)cc4c3[n+](C)c2c1.[Cl-]
Standard InChI: InChI=1S/C17H13BrN2.ClH/c1-10-3-4-11-8-15-17(20(2)16(11)7-10)13-9-12(18)5-6-14(13)19-15;/h3-9H,1-2H3;1H
Standard InChI Key: QZMGDMDJNRYIHC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 326.22 | Molecular Weight (Monoisotopic): 325.0335 | AlogP: 4.37 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 19.67 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.28 | CX Basic pKa: ┄ | CX LogP: 0.26 | CX LogD: 0.26 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: 0.20 |
| 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] |
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