4-(3-(4-Hydroxyphenyl)ureido)-N-(5-methylisoxazol-3-yl)benzenesulfonamide

ID: ALA3613055

Chembl Id: CHEMBL3613055

PubChem CID: 122188694

Max Phase: Preclinical

Molecular Formula: C17H16N4O5S

Molecular Weight: 388.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(O)cc3)cc2)no1

Standard InChI:  InChI=1S/C17H16N4O5S/c1-11-10-16(20-26-11)21-27(24,25)15-8-4-13(5-9-15)19-17(23)18-12-2-6-14(22)7-3-12/h2-10,22H,1H3,(H,20,21)(H2,18,19,23)

Standard InChI Key:  FRQIAGBIDDRCLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3613055

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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: 388.41

Molecular Weight (Monoisotopic): 388.0841

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 133.56

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.87

CX Basic pKa: 0.38

CX LogP: 2.46

CX LogD: 1.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.68

References

1. Sunduru N, Salin O, Gylfe Å, Elofsson M..  (2015)  Design, synthesis and evaluation of novel polypharmacological antichlamydial agents.,  101  [PMID:26204507] [10.1016/j.ejmech.2015.07.019]

Source

Source(1):

• Scientific Literature