5-(4-tert-Butylphenoxy)-1-methyl-3-methyl-1H-pyrazole-4-carbaldehyde-O-[(4-methyl-1,2,3-thiadiazol-5-yl)-methyl]oxime

ID: ALA4540050

Chembl Id: CHEMBL4540050

PubChem CID: 155549693

Max Phase: Preclinical

Molecular Formula: C20H25N5O2S

Molecular Weight: 399.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(C(C)(C)C)cc1

Standard InChI:  InChI=1S/C20H25N5O2S/c1-13-17(11-21-26-12-18-14(2)22-24-28-18)19(25(6)23-13)27-16-9-7-15(8-10-16)20(3,4)5/h7-11H,12H2,1-6H3/b21-11+

Standard InChI Key:  BOEJJCRPRBGVGF-SRZZPIQSSA-N

Alternative Forms

1. Parent:

   

   ALA4540050

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 399.52

Molecular Weight (Monoisotopic): 399.1729

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 74.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.57

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.63

References

1. Dai H, Ge S, Li G, Chen J, Shi Y, Ye L, Ling Y..  (2016)  Synthesis and bioactivities of novel pyrazole oxime derivatives containing a 1,2,3-thiadiazole moiety.,  26  (18): [PMID:27503679] [10.1016/j.bmcl.2016.07.068]

Source

Source(1):

• Scientific Literature