N-(2,4-dibromophenyl)-2-[[4-methyl-5-(p-tolylmethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

ID: ALA5178988

Chembl Id: CHEMBL5178988

PubChem CID: 164946930

Max Phase: Preclinical

Molecular Formula: C20H20Br2N4OS2

Molecular Weight: 556.35

Names and Identifiers

Canonical SMILES:  Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)n2C)cc1

Standard InChI:  InChI=1S/C20H20Br2N4OS2/c1-13-3-5-14(6-4-13)10-28-11-18-24-25-20(26(18)2)29-12-19(27)23-17-8-7-15(21)9-16(17)22/h3-9H,10-12H2,1-2H3,(H,23,27)

Standard InChI Key:  WMAKXXYICWYYJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178988

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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: 556.35

Molecular Weight (Monoisotopic): 553.9445

AlogP: 5.81

#Rotatable Bonds: 8

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.53

CX Basic pKa: 1.20

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -2.39

References

1. Liu S, Guo P, Wang K, Zhang S, Li Y, Shen J, Mei L, Ye Y, Zhang Q, Yang H..  (2022)  General Pharmacological Activation Mechanism of K⁺ Channels Bypassing Channel Gates.,  65  (15.0): [PMID:35878013] [10.1021/acs.jmedchem.1c02115]

Source

Source(1):

• Scientific Literature