N-(1-(cyclopropanecarbonyl)indolin-5-yl)-5-cyclopropyl-2-methoxybenzenesulfonamide

ID: ALA5187901

Chembl Id: CHEMBL5187901

PubChem CID: 168283938

Max Phase: Preclinical

Molecular Formula: C22H24N2O4S

Molecular Weight: 412.51

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C1CC1

Standard InChI:  InChI=1S/C22H24N2O4S/c1-28-20-9-6-16(14-2-3-14)13-21(20)29(26,27)23-18-7-8-19-17(12-18)10-11-24(19)22(25)15-4-5-15/h6-9,12-15,23H,2-5,10-11H2,1H3

Standard InChI Key:  DNSVKTPDWDLHAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187901

   ---

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: 412.51

Molecular Weight (Monoisotopic): 412.1457

AlogP: 3.67

#Rotatable Bonds: 6

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: 3.01

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -1.60

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