N-(1,4-dimethyl-2,3-dioxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoxalin-6-yl)-4-isobutylbenzenesulfonamide

ID: ALA4292834

PubChem CID: 20946727

Max Phase: Preclinical

Molecular Formula: C24H30N4O4S

Molecular Weight: 470.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1

Standard InChI:  InChI=1S/C24H30N4O4S/c1-16(2)13-17-7-9-18(10-8-17)33(31,32)25-19-14-21-22(15-20(19)28-11-5-6-12-28)27(4)24(30)23(29)26(21)3/h7-10,14-16,25H,5-6,11-13H2,1-4H3

Standard InChI Key:  SSZHAOLXDMZGQV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4292834

   N-[1,4-Dimethyl-2,3-dioxo-7-(pyrrolidin-1-YL)-1,2,3,4-tetrahydroquinoxalin-6-YL]-4-(2-methylpropyl)benzene-1-sulfonamide

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

Calculated Properties

Molecular Weight: 470.60

Molecular Weight (Monoisotopic): 470.1988

AlogP: 2.84

#Rotatable Bonds: 6

Polar Surface Area: 93.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.72

CX Basic pKa: 2.55

CX LogP: 3.05

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.12

References

1. Zhu J, Zhou C, Caflisch A..  (2018)  Structure-based discovery of selective BRPF1 bromodomain inhibitors.,  155  [PMID:29902720] [10.1016/j.ejmech.2018.05.037]

Source

Source(1):

• Scientific Literature