ID: ALA2159537
Max Phase: Preclinical
Molecular Formula: C15H17Cl2N3OS
Molecular Weight: 358.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1cccs1
Standard InChI: InChI=1S/C15H17Cl2N3OS/c16-12-7-11(8-13(17)9-12)10-18-4-2-5-19-15(21)20-14-3-1-6-22-14/h1,3,6-9,18H,2,4-5,10H2,(H2,19,20,21)
Standard InChI Key: HFXBOTYGDZHGMS-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 |
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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: 358.29 | Molecular Weight (Monoisotopic): 357.0469 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.16 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.80 | CX Basic pKa: 9.02 | CX LogP: 3.57 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -2.01 |
| 1. Shibata S, Gillespie JR, Ranade RM, Koh CY, Kim JE, Laydbak JU, Zucker FH, Hol WG, Verlinde CL, Buckner FS, Fan E.. (2012) Urea-based inhibitors of Trypanosoma brucei methionyl-tRNA synthetase: selectivity and in vivo characterization., 55 (14): [PMID:22720744] [10.1021/jm300303e] |
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