2,4,5-trimethyl-N-(5-(naphthalen-2-ylamino)-1H-1,2,4-triazol-3-yl)benzenesulfonamide

ID: ALA5275313

Chembl Id: CHEMBL5275313

Max Phase: Preclinical

Molecular Formula: C21H21N5O2S

Molecular Weight: 407.50

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)Nc2n[nH]c(Nc3ccc4ccccc4c3)n2)cc1C

Standard InChI:  InChI=1S/C21H21N5O2S/c1-13-10-15(3)19(11-14(13)2)29(27,28)26-21-23-20(24-25-21)22-18-9-8-16-6-4-5-7-17(16)12-18/h4-12H,1-3H3,(H3,22,23,24,25,26)

Standard InChI Key:  SIOKIXUVWHCBLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275313

   ---

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: 407.50

Molecular Weight (Monoisotopic): 407.1416

AlogP: 4.43

#Rotatable Bonds: 5

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.79

CX Basic pKa: 1.26

CX LogP: 5.41

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.63

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