N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2,4-difluorobenzenesulfonamide

ID: ALA3780059

Chembl Id: CHEMBL3780059

PubChem CID: 127034598

Max Phase: Preclinical

Molecular Formula: C19H14F2N2O3S

Molecular Weight: 388.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23

Standard InChI:  InChI=1S/C19H14F2N2O3S/c1-2-23-16-8-7-15(12-4-3-5-13(18(12)16)19(23)24)22-27(25,26)17-9-6-11(20)10-14(17)21/h3-10,22H,2H2,1H3

Standard InChI Key:  GXWJCFDVSKHZKT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780059

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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: 388.39

Molecular Weight (Monoisotopic): 388.0693

AlogP: 3.90

#Rotatable Bonds: 4

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: 6.62

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -2.05

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