N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide

ID: ALA3780901

Chembl Id: CHEMBL3780901

PubChem CID: 105539842

Max Phase: Preclinical

Molecular Formula: C17H20N2O3S

Molecular Weight: 332.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCS(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC

Standard InChI:  InChI=1S/C17H20N2O3S/c1-3-5-11-23(21,22)18-14-9-10-15-16-12(14)7-6-8-13(16)17(20)19(15)4-2/h6-10,18H,3-5,11H2,1-2H3

Standard InChI Key:  JUHZCNLGDKZRME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780901

   N-(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)butane-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: 332.43

Molecular Weight (Monoisotopic): 332.1195

AlogP: 3.36

#Rotatable Bonds: 6

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.12

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.60

References

1. Xue X, Zhang Y, Liu Z, Song M, Xing Y, Xiang Q, Wang Z, Tu Z, Zhou Y, Ding K, Xu Y..  (2016)  Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation.,  59  (4): [PMID:26731490] [10.1021/acs.jmedchem.5b01511]

Source

Source(1):

• Scientific Literature