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ID: ALA1511105
Max Phase: Preclinical
Molecular Formula: C19H18F2N4O6S
Molecular Weight: 468.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O
Standard InChI: InChI=1S/C19H18F2N4O6S/c1-19(11-2-6-13(7-3-11)31-17(20)21)16(27)25(18(28)24-19)10-15(26)23-12-4-8-14(9-5-12)32(22,29)30/h2-9,17H,10H2,1H3,(H,23,26)(H,24,28)(H2,22,29,30)
Standard InChI Key: VVONWOKEBXBMKU-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Geminin 128009 Activities
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Associated Targets(non-human)
Zinc aminopeptidase 902 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: 468.44 | Molecular Weight (Monoisotopic): 468.0915 | AlogP: 1.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 147.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -2.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):