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ID: ALA1302539
Max Phase: Preclinical
Molecular Formula: C13H10ClFN2O
Molecular Weight: 264.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1c(F)cccc1Cl)C(=O)NC1CC1
Standard InChI: InChI=1S/C13H10ClFN2O/c14-11-2-1-3-12(15)10(11)6-8(7-16)13(18)17-9-4-5-9/h1-3,6,9H,4-5H2,(H,17,18)/b8-6+
Standard InChI Key: ZTUGZNLJZPKVEG-SOFGYWHQSA-N
Associated Targets(Human)
Plectin 458 Activities
Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 264.69 | Molecular Weight (Monoisotopic): 264.0466 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):