4-(3-(2-Hydroxybenzyl)thioureido)-N-(5-methylisoxazol-3-yl)benzenesulfonamide

ID: ALA3613056

Chembl Id: CHEMBL3613056

PubChem CID: 122188695

Max Phase: Preclinical

Molecular Formula: C18H18N4O4S2

Molecular Weight: 418.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccccc3O)cc2)no1

Standard InChI:  InChI=1S/C18H18N4O4S2/c1-12-10-17(21-26-12)22-28(24,25)15-8-6-14(7-9-15)20-18(27)19-11-13-4-2-3-5-16(13)23/h2-10,23H,11H2,1H3,(H,21,22)(H2,19,20,27)

Standard InChI Key:  KIYZUUGJPDITNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3613056

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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: 418.50

Molecular Weight (Monoisotopic): 418.0769

AlogP: 2.98

#Rotatable Bonds: 6

Polar Surface Area: 116.49

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.89

CX Basic pKa: 0.38

CX LogP: 3.06

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -2.09

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