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ID: ALA3415883
Max Phase: Preclinical
Molecular Formula: C16H9BrClFN2
Molecular Weight: 363.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc2c3cc(Br)ccc3nc-2c2cc(Cl)cc(F)c21
Standard InChI: InChI=1S/C16H9BrClFN2/c1-21-7-12-10-4-8(17)2-3-14(10)20-15(12)11-5-9(18)6-13(19)16(11)21/h2-7H,1H3
Standard InChI Key: NEVGCZPZSNYRAI-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
HepG2 196354 Activities
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A549 127892 Activities
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MOLT-3 638 Activities
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Associated Targets(non-human)
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
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Properties
| Molecular Weight: 363.62 | Molecular Weight (Monoisotopic): 361.9622 | AlogP: 5.39 | #Rotatable Bonds: 0 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.59 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: -1.24 |
References
| 1. Aroonkit P, Thongsornkleeb C, Tummatorn J, Krajangsri S, Mungthin M, Ruchirawat S.. (2015) Synthesis of isocryptolepine analogues and their structure-activity relationship studies as antiplasmodial and antiproliferative agents., 94 [PMID:25747499] [10.1016/j.ejmech.2015.02.047] |
Source
Source(1):