1-(3-chloro-4-fluorophenyl)-3-(5-((2,4-dimethylphenoxy)methyl)-1,3,4-thiadiazol-2-yl)urea

ID: ALA4174865

Chembl Id: CHEMBL4174865

PubChem CID: 145952567

Max Phase: Preclinical

Molecular Formula: C18H16ClFN4O2S

Molecular Weight: 406.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(F)c(Cl)c3)s2)c(C)c1

Standard InChI:  InChI=1S/C18H16ClFN4O2S/c1-10-3-6-15(11(2)7-10)26-9-16-23-24-18(27-16)22-17(25)21-12-4-5-14(20)13(19)8-12/h3-8H,9H2,1-2H3,(H2,21,22,24,25)

Standard InChI Key:  LDOLQSURSFEWKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4174865

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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: 406.87

Molecular Weight (Monoisotopic): 406.0667

AlogP: 5.17

#Rotatable Bonds: 5

Polar Surface Area: 76.14

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.32

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -2.69

References

1. Ku B, Yun HY, Lee KW, Shin HC, Lee SR, Kim CH, Park H, Yi KY, Lee CH, Kim SJ..  (2018)  Identification of N-(5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl)acetamide derivatives as novel protein tyrosine phosphatase epsilon inhibitors exhibiting anti-osteoclastic activity.,  26  (18): [PMID:30249496] [10.1016/j.bmc.2018.09.022]

Source

Source(1):

• Scientific Literature