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ID: ALA1092130
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O3S
Molecular Weight: 361.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OC(=O)c1c(-c2ccccc2Cl)noc1C)c1nccs1
Standard InChI: InChI=1S/C16H12ClN3O3S/c1-9(15-18-7-8-24-15)19-23-16(21)13-10(2)22-20-14(13)11-5-3-4-6-12(11)17/h3-8H,1-2H3/b19-9+
Standard InChI Key: UIRLSESROFEEJY-DJKKODMXSA-N
Associated Targets(Human)
Putative hydrolase RBBP9 66 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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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 |
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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: 361.81 | Molecular Weight (Monoisotopic): 361.0288 | AlogP: 4.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: -1.52 |
References
| 1. Bachovchin DA, Wolfe MR, Masuda K, Brown SJ, Spicer TP, Fernandez-Vega V, Chase P, Hodder PS, Rosen H, Cravatt BF.. (2010) Oxime esters as selective, covalent inhibitors of the serine hydrolase retinoblastoma-binding protein 9 (RBBP9)., 20 (7): [PMID:20207142] [10.1016/j.bmcl.2010.02.011] |
| 2. PubChem BioAssay data set, |
Source
Source(2):