1-acetyl-N-(3-(thiophen-2-yl)phenyl)indoline-5-sulfonamide

ID: ALA5202727

PubChem CID: 168292716

Max Phase: Preclinical

Molecular Formula: C20H18N2O3S2

Molecular Weight: 398.51

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4cccs4)c3)ccc21

Standard InChI:  InChI=1S/C20H18N2O3S2/c1-14(23)22-10-9-15-13-18(7-8-19(15)22)27(24,25)21-17-5-2-4-16(12-17)20-6-3-11-26-20/h2-8,11-13,21H,9-10H2,1H3

Standard InChI Key:  BRHFGVJZSGFBTN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5202727

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.51

Molecular Weight (Monoisotopic): 398.0759

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.84

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -2.23

References

1. Xiang Q, Luo G, Zhang C, Hu Q, Wang C, Wu T, Xu H, Hu J, Zhuang X, Zhang M, Wu S, Xu J, Zhang Y, Liu J, Xu Y..  (2022)  Discovery, optimization and evaluation of 1-(indolin-1-yl)ethan-1-ones as novel selective TRIM24/BRPF1 bromodomain inhibitors.,  236  [PMID:35385803] [10.1016/j.ejmech.2022.114311]

Source

Source(1):

• Scientific Literature