5-Bromo-2-methoxy-N-(3-methyl-6-(methylamino)benzo[d]-isoxazol-5-yl)benzenesulfonamide

ID: ALA4781472

Chembl Id: CHEMBL4781472

PubChem CID: 134159771

Max Phase: Preclinical

Molecular Formula: C16H16BrN3O4S

Molecular Weight: 426.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC

Standard InChI:  InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3

Standard InChI Key:  DVWBDPNOOAMAKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781472

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.29

Molecular Weight (Monoisotopic): 425.0045

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 93.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.64

CX Basic pKa: 3.08

CX LogP: 2.06

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.65

References

1. Zhang M,Zhang Y,Song M,Xue X,Wang J,Wang C,Zhang C,Li C,Xiang Q,Zou L,Wu X,Wu C,Dong B,Xue W,Zhou Y,Chen H,Wu D,Ding K,Xu Y.  (2018)  Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC).,  61  (7.0): [PMID:29566488] [10.1021/acs.jmedchem.8b00103]

Source

Source(1):

• Scientific Literature