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ID: ALA4206602
Max Phase: Preclinical
Molecular Formula: C16H20O5
Molecular Weight: 292.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
Standard InChI: InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13-/m0/s1
Standard InChI Key: WOMKDMUZNBFXKG-BIMULSAOSA-N
Associated Targets(Human)
Lysyl-tRNA synthetase 184 Activities
Associated Targets(non-human)
Lysine--tRNA ligase 69390 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| 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 |
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: 292.33 | Molecular Weight (Monoisotopic): 292.1311 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.51 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.23 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 2.04 |
References
| 1. Das P, Babbar P, Malhotra N, Sharma M, Jachak GR, Gonnade RG, Shanmugam D, Harlos K, Yogavel M, Sharma A, Reddy DS.. (2018) Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite., 61 (13): [PMID:29779382] [10.1021/acs.jmedchem.8b00565] |
Source
Source(1):