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ID: ALA1362905
Max Phase: Preclinical
Molecular Formula: C18H16ClFN4O2
Molecular Weight: 374.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1
Standard InChI: InChI=1S/C18H16ClFN4O2/c1-26-11-16(25)24-18(21-10-12-2-8-15(20)9-3-12)22-17(23-24)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,21,22,23)
Standard InChI Key: DZSKWFGKGSLTTF-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Thrombin 11687 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Cellular tumor antigen p53 48468 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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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
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Mechanisms of Action
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Properties
| Molecular Weight: 374.80 | Molecular Weight (Monoisotopic): 374.0946 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):