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ID: ALA5093689
Max Phase: Preclinical
Molecular Formula: C23H22ClNO2
Molecular Weight: 379.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc2[C@@H](O)C1
Standard InChI: InChI=1S/C23H22ClNO2/c1-25-13-19-8-11-21(12-22(19)23(26)14-25)27-15-16-2-4-17(5-3-16)18-6-9-20(24)10-7-18/h2-12,23,26H,13-15H2,1H3/t23-/m0/s1
Standard InChI Key: KITWWCSRMHIZBP-QHCPKHFHSA-N
Associated Targets(non-human)
Trypanosoma brucei rhodesiense 7991 Activities
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 379.89 | Molecular Weight (Monoisotopic): 379.1339 | AlogP: 5.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 7.48 | CX LogP: 4.85 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.21 |
References
| 1. Cullen DR, Gallagher A, Duncan CL, Pengon J, Rattanajak R, Chaplin J, Gunosewoyo H, Kamchonwongpaisan S, Payne A, Mocerino M.. (2021) Synthesis and evaluation of tetrahydroisoquinoline derivatives against Trypanosoma brucei rhodesiense., 226 [PMID:34624822] [10.1016/j.ejmech.2021.113861] |
Source
Source(1):