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ID: ALA4070377
Max Phase: Preclinical
Molecular Formula: C17H13N3O3S
Molecular Weight: 339.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccccc3C#N)ccc21
Standard InChI: InChI=1S/C17H13N3O3S/c1-20-15-8-7-14(10-12(15)6-9-17(20)21)19-24(22,23)16-5-3-2-4-13(16)11-18/h2-10,19H,1H3
Standard InChI Key: OCYPGMCMVGHLRX-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 1 256 Activities
Peregrin 2217 Activities
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Bromodomain-containing protein 4 13122 Activities
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Bromodomain-containing protein 9 684 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: 339.38 | Molecular Weight (Monoisotopic): 339.0678 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.07 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.85 |
References
| 1. Igoe N, Bayle ED, Tallant C, Fedorov O, Meier JC, Savitsky P, Rogers C, Morias Y, Scholze S, Boyd H, Cunoosamy D, Andrews DM, Cheasty A, Brennan PE, Müller S, Knapp S, Fish PV.. (2017) Design of a Chemical Probe for the Bromodomain and Plant Homeodomain Finger-Containing (BRPF) Family of Proteins., 60 (16): [PMID:28714688] [10.1021/acs.jmedchem.7b00611] |
| 2. Igoe N, Bayle ED, Fedorov O, Tallant C, Savitsky P, Rogers C, Owen DR, Deb G, Somervaille TC, Andrews DM, Jones N, Cheasty A, Ryder H, Brennan PE, Müller S, Knapp S, Fish PV.. (2017) Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies., 60 (2): [PMID:28068087] [10.1021/acs.jmedchem.6b01583] |
Source
Source(1):