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ID: ALA2004908
Max Phase: Preclinical
Molecular Formula: C19H24N2O2S
Molecular Weight: 344.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(C)cc(SCC(=O)NC3CCCCC3)nc2c1
Standard InChI: InChI=1S/C19H24N2O2S/c1-13-10-19(21-17-11-15(23-2)8-9-16(13)17)24-12-18(22)20-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,20,22)
Standard InChI Key: NMWIDEDNLSAKKK-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 344.48 | Molecular Weight (Monoisotopic): 344.1558 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.91 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):