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4-Cyano-2-fluoro-N-(1-methyl-2-oxo-1,2-dihydroquinolin-6-yl)benzenesulfonamide ID: ALA4089311
PubChem CID: 118918733
Max Phase: Preclinical
Molecular Formula: C17H12FN3O3S
Molecular Weight: 357.37
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(C#N)cc3F)ccc21
Standard InChI: InChI=1S/C17H12FN3O3S/c1-21-15-5-4-13(9-12(15)3-7-17(21)22)20-25(23,24)16-6-2-11(10-19)8-14(16)18/h2-9,20H,1H3
Standard InChI Key: IRRVQRURTPCURB-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
14.7879 -4.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3834 -4.1025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.9744 -4.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8017 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8006 -4.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5086 -5.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5069 -3.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2155 -4.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2143 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9205 -5.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6324 -4.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6335 -4.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9228 -3.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3390 -5.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0939 -3.6940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6785 -3.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6820 -2.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9750 -2.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2664 -2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2692 -3.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9768 -4.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9182 -6.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9800 -4.9203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.5612 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8529 -2.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
8 13 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
11 14 2 0
4 15 1 0
15 2 1 0
2 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
10 22 1 0
21 23 1 0
24 25 3 0
19 24 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 357.37Molecular Weight (Monoisotopic): 357.0583AlogP: 2.35#Rotatable Bonds: 3Polar Surface Area: 91.96Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.66CX Basic pKa: ┄CX LogP: 1.95CX LogD: 1.35Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.78Np Likeness Score: -2.12
References 1. 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 ] 2. Palmer, Wylie S WS and 21 more authors. 2016-02-25 Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. [PMID:26061247 ] 3. Romero, F Anthony FA and 5 more authors. 2016-02-25 Disrupting Acetyl-Lysine Recognition: Progress in the Development of Bromodomain Inhibitors. [PMID:26572217 ] 4. Moustakim, Moses; Clark, Peter G K; Hay, Duncan A; Dixon, Darren J and Brennan, Paul E. 2016-12-07 Chemical probes and inhibitors of bromodomains outside the BET family. [PMID:29170712 ]