ID: ALA3637926
Chembl Id: CHEMBL3637926
PubChem CID: 68896369
Max Phase: Preclinical
Molecular Formula: C21H26ClNO
Molecular Weight: 343.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCCC1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20?,21-/m1/s1
Standard InChI Key: YNNUSGIPVFPVBX-BPGUCPLFSA-N
Alternative Forms:
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| Natural Product: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 343.90 | Molecular Weight (Monoisotopic): 343.1703 | AlogP: 5.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.55 | CX LogP: 4.92 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.40 |
| 1. MMV Pathogen Box, [10.6019/CHEMBL3637841] |
| 2. Nathan group, Weill Cornell Medical College; Barry Lab, NIAID NIH; Winzeler lab, UCSD; Laboratory of Microbiology, Parasitology and Hygiene (LMPH), Univ. of Antwerp; London School of Hygiene and Tropical Medicine; Parasite Chemotherapy Unit at Swiss Tropical and Public Health Institute; Huston group at the University of Vermont; Castellanos group at UTMB, Galveston, Texas; Sakanari Lab, Univ. of Calif. San Francisco; Townson (Simon) Lab, Imperial College London; Fidelis Cho-Ngwa Lab, University of Buea, Buea, Cameroon; Laboratory of Molecular Parasitology at the New York Blood Center; Bickle Lab, London School of Hygiene and Tropical Medicine; Keiser Lab, Swiss Tropical and Public Health Institute; Caffrey group at the Center for Discovery and Innovation in Parasitic Diseases, Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego; University of Cape Town; Shanmugam group at CSIR-National Chemical Laboratory, Pune (India); Novartis Institute for Tropical Disease-Singapore; Abbvie. MMV Pathogen Box Bioactivity Data, [10.6019/CHEMBL3832761] |
| 3. Anna Ehmann. The Australian National University Dept Of Immunology Pathogen Box Compounds Screened, [10.6019/CHEMBL3987221] |
| 4. Veale CGL, Hoppe HC.. (2018) Screening of the Pathogen Box reveals new starting points for anti-trypanosomal drug discovery., 9 (12): [PMID:30647879] [10.1039/C8MD00319J] |
| 5. Sarink, M; Mykytyn, A; Tielens, A; van Hellemond, J. Naegleria gruberi Pathogen Box compounds screening, [10.6019/CHEMBL4513101] |
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