3-cyano-N-(1-methyl-2-oxo-1,2-dihydroquinolin-6-yl)benzenesulfonamide

ID: ALA4103432

PubChem CID: 118932972

Max Phase: Preclinical

Molecular Formula: C17H13N3O3S

Molecular Weight: 339.38

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1c(=O)ccc2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc21

Standard InChI:  InChI=1S/C17H13N3O3S/c1-20-16-7-6-14(10-13(16)5-8-17(20)21)19-24(22,23)15-4-2-3-12(9-15)11-18/h2-10,19H,1H3

Standard InChI Key:  COVNONZQYCHIJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.0063  -14.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019  -13.8221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929  -14.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202  -13.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191  -14.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271  -15.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253  -13.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339  -13.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328  -14.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390  -15.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509  -14.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520  -13.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413  -13.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574  -15.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124  -13.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970  -13.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004  -12.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935  -12.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849  -12.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877  -13.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952  -13.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367  -15.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935  -11.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937  -10.5525    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
 23 24  3  0
 18 23  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4103432

    ---

Associated Targets(Human)

BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRPF1 Tchem Peregrin (2217 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 339.38Molecular Weight (Monoisotopic): 339.0678AlogP: 2.21#Rotatable Bonds: 3
Polar Surface Area: 91.96Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.72CX Basic pKa: CX LogP: 1.80CX LogD: 1.66
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.79Np Likeness Score: -1.96

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