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ID: ALA1307842
Max Phase: Preclinical
Molecular Formula: C17H13FN4O2S2
Molecular Weight: 388.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C#N)c1C
Standard InChI: InChI=1S/C17H13FN4O2S2/c1-9-10(2)26-16(13(9)7-19)20-14(23)8-25-17-22-21-15(24-17)11-3-5-12(18)6-4-11/h3-6H,8H2,1-2H3,(H,20,23)
Standard InChI Key: ZZWVCROUGAQBFQ-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
microRNA 21 64692 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Estrogen receptor alpha 17718 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 388.45 | Molecular Weight (Monoisotopic): 388.0464 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -2.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):