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ID: ALA1537775
Max Phase: Preclinical
Molecular Formula: C16H9F3N4OS2
Molecular Weight: 394.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc(CSc2ncnc3sccc23)nc2cc(C(F)(F)F)ccc12
Standard InChI: InChI=1S/C16H9F3N4OS2/c17-16(18,19)8-1-2-9-11(5-8)22-12(23-13(9)24)6-26-15-10-3-4-25-14(10)20-7-21-15/h1-5,7H,6H2,(H,22,23,24)
Standard InChI Key: MZTBDBIOXZFHSM-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Geminin 128009 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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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Thrombin 1630 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: 394.40 | Molecular Weight (Monoisotopic): 394.0170 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 1.70 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -2.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):