5,7-diphenyl-4,4-dimethyl-4,5,6,7-tetrahydropyridino[3,4-d]-1,2,3-thiadiazoles

ID: ALA2259932

Chembl Id: CHEMBL2259932

PubChem CID: 24816386

Max Phase: Preclinical

Molecular Formula: C19H19N3S

Molecular Weight: 321.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)c2nnsc2C(c2ccccc2)NC1c1ccccc1

Standard InChI:  InChI=1S/C19H19N3S/c1-19(2)17(14-11-7-4-8-12-14)20-15(13-9-5-3-6-10-13)16-18(19)21-22-23-16/h3-12,15,17,20H,1-2H3

Standard InChI Key:  XKONDGMRSRRZNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2259932

   7,7-dimethyl-4,6-diphenyl-5,6-dihydro-4H-thiadiazolo[5,4-c]pyridine

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: 321.45

Molecular Weight (Monoisotopic): 321.1300

AlogP: 4.25

#Rotatable Bonds: 2

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.47

CX LogP: 4.99

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -0.27

References

1. Gopalakrishnan M, Thanusu J, Kanagarajan V.  (2007)  Synthesis and biological evaluation of 5,7-diaryl-4,4-dimethyl-4,5,6,7-tetrahydropyridino[3,4-d]-1,2,3-thiadiazoles,  16  (7): [10.1007/s00044-007-9051-6]

Source

Source(1):

• Scientific Literature