S-(4,5-dimethyl-2-(N-(5-(phenylamino)-1H-1,2,4-triazol-3-yl)sulfamoyl)phenyl)-O-hydrogen carbonothioate

ID: ALA5270153

Chembl Id: CHEMBL5270153

Max Phase: Preclinical

Molecular Formula: C17H17N5O4S2

Molecular Weight: 419.49

Names and Identifiers

Canonical SMILES:  Cc1cc(SC(=O)O)c(S(=O)(=O)Nc2n[nH]c(Nc3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C17H17N5O4S2/c1-10-8-13(27-17(23)24)14(9-11(10)2)28(25,26)22-16-19-15(20-21-16)18-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,23,24)(H3,18,19,20,21,22)

Standard InChI Key:  YLXNVZBSUVRRED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270153

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 419.49

Molecular Weight (Monoisotopic): 419.0722

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 137.07

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.42

CX Basic pKa: 1.26

CX LogP: 4.46

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.46

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature