1-acetyl-N-(5-(furan-2-yl)-2-methoxyphenyl)indoline-5-sulfonamide

ID: ALA5189117

PubChem CID: 168278377

Max Phase: Preclinical

Molecular Formula: C21H20N2O5S

Molecular Weight: 412.47

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccco2)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O

Standard InChI:  InChI=1S/C21H20N2O5S/c1-14(24)23-10-9-15-12-17(6-7-19(15)23)29(25,26)22-18-13-16(5-8-21(18)27-2)20-4-3-11-28-20/h3-8,11-13,22H,9-10H2,1-2H3

Standard InChI Key:  ZOMJOLVJJUBITF-UHFFFAOYSA-N

Molfile:  

 
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    2.0189    2.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5189117

   ---

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: 412.47

Molecular Weight (Monoisotopic): 412.1093

AlogP: 3.67

#Rotatable Bonds: 5

Polar Surface Area: 88.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.03

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.75

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