| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2316963
Max Phase: Preclinical
Molecular Formula: C18H19ClN6O2
Molecular Weight: 386.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](N)C(=O)NNc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
Standard InChI: InChI=1S/C18H19ClN6O2/c1-9(26)15(20)17(27)25-24-12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,24,26H,20H2,1H3,(H,25,27)(H2,21,22,23)/t9-,15+/m1/s1
Standard InChI Key: PZOVNOFAIPCMJX-PSLIRLAXSA-N
Associated Targets(Human)
Threonyl-tRNA synthetase 88 Activities
Associated Targets(non-human)
Threonine--tRNA ligase 24 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 386.84 | Molecular Weight (Monoisotopic): 386.1258 | AlogP: 1.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 7.53 | CX LogP: 1.86 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -0.89 |
References
| 1. Teng M, Hilgers MT, Cunningham ML, Borchardt A, Locke JB, Abraham S, Haley G, Kwan BP, Hall C, Hough GW, Shaw KJ, Finn J.. (2013) Identification of bacteria-selective threonyl-tRNA synthetase substrate inhibitors by structure-based design., 56 (4): [PMID:23362938] [10.1021/jm301756m] |
Source
Source(1):