N-(1-acetylindolin-5-yl)-5-(tert-butyl)-2-methoxybenzenesulfonamide

ID: ALA5182649

Chembl Id: CHEMBL5182649

PubChem CID: 168280850

Max Phase: Preclinical

Molecular Formula: C21H26N2O4S

Molecular Weight: 402.52

Names and Identifiers

Canonical SMILES:  COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O

Standard InChI:  InChI=1S/C21H26N2O4S/c1-14(24)23-11-10-15-12-17(7-8-18(15)23)22-28(25,26)20-13-16(21(2,3)4)6-9-19(20)27-5/h6-9,12-13,22H,10-11H2,1-5H3

Standard InChI Key:  XPPNYQVOSCSGKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182649

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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: 402.52

Molecular Weight (Monoisotopic): 402.1613

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.08

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.85

Np Likeness Score: -1.74

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